2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C19H12Cl2F12N2O2 — CID 90195783

IUPAC2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1c(Cl)cc(Cc2cc(Cl)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H12Cl2F12N2O2/c20-10-4-6(2-8(12(10)34)14(36,16(22,23)24)17(25,26)27)1-7-3-9(13(35)11(21)5-7)15(37,18(28,29)30)19(31,32)33/h2-5,36-37H,1,34-35H2
InChIKeyKRGWFEJQYWHSMM-UHFFFAOYSA-N
MW599.20 g/mol
LogP6.37
Rot. Bonds4

About 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 90195783) has the molecular formula C19H12Cl2F12N2O2 and a molecular weight of 599.20 g/mol. Its IUPAC name is 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID90195783
Molecular FormulaC19H12Cl2F12N2O2
Molecular Weight599.20 g/mol
Exact Mass598.01
IUPAC Name2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1c(Cl)cc(Cc2cc(Cl)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H12Cl2F12N2O2/c20-10-4-6(2-8(12(10)34)14(36,16(22,23)24)17(25,26)27)1-7-3-9(13(35)11(21)5-7)15(37,18(28,29)30)19(31,32)33/h2-5,36-37H,1,34-35H2
InChIKeyKRGWFEJQYWHSMM-UHFFFAOYSA-N
XLogP6.37
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

(4-Amino-3'-chloro-biphenyl-3-yl)-dimethyl-methanol
CID 15908132
2-(2-Amino-5-chlorophenyl)-4-phenyl-1,1,1-trifluoro-3-butyn-2-ol
CID 11120934
2-(4-Amino-3'-chloro-4'-fluoro-[1,1'-biphenyl]-3-yl)propan-2-ol
CID 135799862
Benzenemethanol, 4-amino-3-chloro-alpha,alpha-bis(trifluoromethyl)-
CID 14510516
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanol
CID 15067165
2,6-Dimethyl-4-(tetrafluoro-1,3-dichloro-2-hydroxy-2-propyl)aniline
CID 15572232
(+/-) 2-(2-Amino-5-chlorophenyl)-4-phenyl-1-chloro-1,1-difluoro-3-butyn-2-ol
CID 18972712
2-[2-Amino-5-chloro-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanol
CID 20248438
(4-Amino-3-chloro-5-trifluoromethyl-phenyl)-methanol
CID 22184582
(E)-2-(4-amino-3-methylphenyl)-4-(4-chlorophenyl)-1,1,1-trifluorobut-3-en-2-ol
CID 23131626
1-(4-Amino-3-methylphenyl)-1-(4-chlorophenyl)-2,2,2-trifluoroethanol
CID 23131631
2-[2-Amino-5-[(4-aminophenyl)methyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 57978548

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 90195783) is 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1c(Cl)cc(Cc2cc(Cl)c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c2)cc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is KRGWFEJQYWHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F12N2O2/c20-10-4-6(2-8(12(10)34)14(36,16(22,23)24)17(25,26)27)1-7-3-9(13(35)11(21)5-7)15(37,18(28,29)30)19(31,32)33/h2-5,36-37H,1,34-35H2.
What are the key properties of 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 599.20 g/mol, XLogP of 6.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[[4-amino-3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-chlorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 90195783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).