1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine

C32H25BrCl2F8N4 — CID 158570882

IUPAC1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine
SMILESFc1cc(Br)cc(C(F)(F)F)c1.N#Cc1ccc(Cl)cn1.NC(c1cc(F)cc(C(F)(F)F)c1)(c1ccc(Cl)cn1)C1CCCCC1
InChIInChI=1S/C19H19ClF4N2.C7H3BrF4.C6H3ClN2/c20-15-6-7-17(26-11-15)18(25,12-4-2-1-3-5-12)13-8-14(19(22,23)24)10-16(21)9-13;8-5-1-4(7(10,11)12)2-6(9)3-5;7-5-1-2-6(3-8)9-4-5/h6-12H,1-5,25H2;1-3H;1-2,4H
InChIKeyHSBGRHYYSZXIEK-UHFFFAOYSA-N
MW768.37 g/mol
LogP10.89
Rot. Bonds3

About 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine

1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 158570882) has the molecular formula C32H25BrCl2F8N4 and a molecular weight of 768.37 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine
PubChem CID158570882
Molecular FormulaC32H25BrCl2F8N4
Molecular Weight768.37 g/mol
Exact Mass766.05
IUPAC Name1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine
SMILESFc1cc(Br)cc(C(F)(F)F)c1.N#Cc1ccc(Cl)cn1.NC(c1cc(F)cc(C(F)(F)F)c1)(c1ccc(Cl)cn1)C1CCCCC1
InChIInChI=1S/C19H19ClF4N2.C7H3BrF4.C6H3ClN2/c20-15-6-7-17(26-11-15)18(25,12-4-2-1-3-5-12)13-8-14(19(22,23)24)10-16(21)9-13;8-5-1-4(7(10,11)12)2-6(9)3-5;7-5-1-2-6(3-8)9-4-5/h6-12H,1-5,25H2;1-3H;1-2,4H
InChIKeyHSBGRHYYSZXIEK-UHFFFAOYSA-N
XLogP10.89
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.37
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine (CID 158570882) is 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine is Fc1cc(Br)cc(C(F)(F)F)c1.N#Cc1ccc(Cl)cn1.NC(c1cc(F)cc(C(F)(F)F)c1)(c1ccc(Cl)cn1)C1CCCCC1.
What is the InChIKey of 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is HSBGRHYYSZXIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N2.C7H3BrF4.C6H3ClN2/c20-15-6-7-17(26-11-15)18(25,12-4-2-1-3-5-12)13-8-14(19(22,23)24)10-16(21)9-13;8-5-1-4(7(10,11)12)2-6(9)3-5;7-5-1-2-6(3-8)9-4-5/h6-12H,1-5,25H2;1-3H;1-2,4H.
What are the key properties of 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine?
1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 768.37 g/mol, XLogP of 10.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(trifluoromethyl)benzene;5-chloropyridine-2-carbonitrile;(5-chloro-2-pyridinyl)-cyclohexyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 158570882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).