2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

C38H39BrCl2F10N2O2 — CID 158458015

IUPAC2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESFC(F)(F)CBr.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C19H19ClF5NO.C17H18ClF2NO.C2H2BrF3/c20-14-2-1-3-15-17(14)13(10-26(15)11-19(23,24)25)16(27)5-4-12-6-8-18(21,22)9-7-12;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;3-1-2(4,5)6/h1-3,10,12H,4-9,11H2;1-3,10-11,21H,4-9H2;1H2
InChIKeyHEUSIIWQVWSSOH-UHFFFAOYSA-N
MW896.53 g/mol
LogP14.20
Rot. Bonds9

About 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one

2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (PubChem CID 158458015) has the molecular formula C38H39BrCl2F10N2O2 and a molecular weight of 896.53 g/mol. Its IUPAC name is 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
PubChem CID158458015
Molecular FormulaC38H39BrCl2F10N2O2
Molecular Weight896.53 g/mol
Exact Mass894.14
IUPAC Name2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
SMILESFC(F)(F)CBr.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC(F)(F)F)c2cccc(Cl)c12
InChIInChI=1S/C19H19ClF5NO.C17H18ClF2NO.C2H2BrF3/c20-14-2-1-3-15-17(14)13(10-26(15)11-19(23,24)25)16(27)5-4-12-6-8-18(21,22)9-7-12;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;3-1-2(4,5)6/h1-3,10,12H,4-9,11H2;1-3,10-11,21H,4-9H2;1H2
InChIKeyHEUSIIWQVWSSOH-UHFFFAOYSA-N
XLogP14.20
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.53
LogP ≤ 514.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one with MolForge

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Related Compounds

(S)-4-chloro-1-((4,4-difluoro-1-methylpyrrolidin-2-yl) methyl)-N-((4,4-difluorocyclohexyl)methyl)-1H-indole-3-carboxamide
CID 121393267
4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(2,2,2-trifluoroethyl)-1H-indole-3-carboxamide
CID 121393275
4-chloro-N-((3,3-difluorocyclohexyl)methyl)-1-(pyrrolidin-2-ylmethyl)-1H-indole-3-carboxamide
CID 121393294
(R)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((5-oxopyrrolidin-2-yl)methyl)-1H-indole-3-carboxamide
CID 121393314
(R)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pyrrolidin-2-ylmethyl)-1H-indole-3-carboxamide
CID 121393321
4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pyrrolidin-2-ylmethyl)-1H-indole-3-carboxamide
CID 121393324
4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(3,3,3-trifluoropropyl)-1H-indole-3-carboxamide
CID 121393335
4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((1-isopropylpyrrolidin-2-yl)methyl)-1H-indole-3-carboxamide
CID 121393358
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide
CID 121393365
4-chloro-N-((3,3-difluoro-5-methylcyclohexyl)methyl)-1-(pyrrolidin-2-ylmethyl)-1H-indole-3-carboxamide
CID 121393404
4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(piperidin-4-ylmethyl)-1H-indole-3-carboxamide
CID 121393407
4-chloro-1-((1-cyclopropylpyrrolidin-2-yl)methyl)-N-((4,4-difluorocyclohexyl)methyl)-1H-indole-3-carboxamide
CID 121393414

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The IUPAC name of 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one (CID 158458015) is 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one.
What is the SMILES notation for 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The canonical SMILES for 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is FC(F)(F)CBr.O=C(CCC1CCC(F)(F)CC1)c1c[nH]c2cccc(Cl)c12.O=C(CCC1CCC(F)(F)CC1)c1cn(CC(F)(F)F)c2cccc(Cl)c12.
What is the InChIKey of 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
The InChIKey is HEUSIIWQVWSSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF5NO.C17H18ClF2NO.C2H2BrF3/c20-14-2-1-3-15-17(14)13(10-26(15)11-19(23,24)25)16(27)5-4-12-6-8-18(21,22)9-7-12;18-13-2-1-3-14-16(13)12(10-21-14)15(22)5-4-11-6-8-17(19,20)9-7-11;3-1-2(4,5)6/h1-3,10,12H,4-9,11H2;1-3,10-11,21H,4-9H2;1H2.
What are the key properties of 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one?
2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one has a molecular weight of 896.53 g/mol, XLogP of 14.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,1,1-trifluoroethane;1-(4-chloro-1H-indol-3-yl)-3-(4,4-difluorocyclohexyl)propan-1-one;1-[4-chloro-1-(2,2,2-trifluoroethyl)indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one is sourced from PubChem (CID 158458015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).