[7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid

C17H10ClF3N2O2 — CID 129159046

IUPAC[7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid
SMILESO=C(O)Nc1cc2ccc(-c3c(Cl)cccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C17H10ClF3N2O2/c18-13-3-1-2-12(17(19,20)21)15(13)10-5-4-9-7-14(23-16(24)25)22-8-11(9)6-10/h1-8H,(H,22,23)(H,24,25)
InChIKeyFUBSDPQCIIHFAM-UHFFFAOYSA-N
MW366.73 g/mol
LogP5.66
Rot. Bonds2

About [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid

[7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid (PubChem CID 129159046) has the molecular formula C17H10ClF3N2O2 and a molecular weight of 366.73 g/mol. Its IUPAC name is [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid.

Molecular Properties

Compound Name[7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid
PubChem CID129159046
Molecular FormulaC17H10ClF3N2O2
Molecular Weight366.73 g/mol
Exact Mass366.04
IUPAC Name[7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid
SMILESO=C(O)Nc1cc2ccc(-c3c(Cl)cccc3C(F)(F)F)cc2cn1
InChIInChI=1S/C17H10ClF3N2O2/c18-13-3-1-2-12(17(19,20)21)15(13)10-5-4-9-7-14(23-16(24)25)22-8-11(9)6-10/h1-8H,(H,22,23)(H,24,25)
InChIKeyFUBSDPQCIIHFAM-UHFFFAOYSA-N
XLogP5.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.73
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[7-(5-chloro-2-methylphenyl)isoquinolin-3-yl]carbamic acid;cyclopropane
CID 129159009
[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid
CID 129159008
1,2,3-trichloro-5-[2-chloro-6-(trifluoromethyl)phenyl]benzene
CID 134622946
2-[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-4-pyridinyl]acetic acid
CID 118841766
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
N-[5-[4-amino-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-pyridinyl]-2-(trifluoromethyl)benzamide
CID 70833648
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
CID 82813361
3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 155491026
2-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948
1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
CID 43164115
N-[2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-(trifluoromethyl)phenyl]propanamide
CID 140575336
2,6-dichloro-N-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide
CID 13242668

Frequently Asked Questions

What is the IUPAC name of [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid?
The IUPAC name of [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid (CID 129159046) is [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid.
What is the SMILES notation for [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid?
The canonical SMILES for [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid is O=C(O)Nc1cc2ccc(-c3c(Cl)cccc3C(F)(F)F)cc2cn1.
What is the InChIKey of [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid?
The InChIKey is FUBSDPQCIIHFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2/c18-13-3-1-2-12(17(19,20)21)15(13)10-5-4-9-7-14(23-16(24)25)22-8-11(9)6-10/h1-8H,(H,22,23)(H,24,25).
What are the key properties of [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid?
[7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid has a molecular weight of 366.73 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-chloro-6-(trifluoromethyl)phenyl]isoquinolin-3-yl]carbamic acid is sourced from PubChem (CID 129159046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).