(4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid

C17H17ClFNO2 — CID 73012751

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid
SMILESCc1cc(N(C(=O)O)c2ccc(F)cc2)c(C(C)C)cc1Cl
InChIInChI=1S/C17H17ClFNO2/c1-10(2)14-9-15(18)11(3)8-16(14)20(17(21)22)13-6-4-12(19)5-7-13/h4-10H,1-3H3,(H,21,22)
InChIKeyNAEQWXYSELVZNE-UHFFFAOYSA-N
MW321.78 g/mol
LogP5.73
Rot. Bonds3

About (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid

(4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid (PubChem CID 73012751) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid
PubChem CID73012751
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid
SMILESCc1cc(N(C(=O)O)c2ccc(F)cc2)c(C(C)C)cc1Cl
InChIInChI=1S/C17H17ClFNO2/c1-10(2)14-9-15(18)11(3)8-16(14)20(17(21)22)13-6-4-12(19)5-7-13/h4-10H,1-3H3,(H,21,22)
InChIKeyNAEQWXYSELVZNE-UHFFFAOYSA-N
XLogP5.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.78
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-Chloro-3-(trifluoromethyl)phenyl]-phenylcarbamic acid
CID 66589336
[4-Chloro-2-(3-chloro-4-fluorophenyl)phenyl]carbamic acid
CID 68835308
[2-(3-Chloro-4-fluorophenyl)-5-methylphenyl]carbamic acid
CID 69312478
[4-Chloro-2-(3-fluorophenyl)phenyl]carbamic acid
CID 121374962
[4-Chloro-2-(3,5-difluorophenyl)phenyl]carbamic acid
CID 121374980
[4-Chloro-2-(3-chloro-5-fluorophenyl)phenyl]carbamic acid
CID 121375024
[4-Chloro-2-(4-fluorophenyl)phenyl]carbamic acid
CID 121375027
[2-(3-Chloro-4-fluorophenyl)-4,5-diethylphenyl]carbamic acid
CID 121382057
[4-Chloro-2-(3-chloro-5-fluorophenyl)phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411194
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411197
[2-(3-Chloro-4-fluorophenyl)phenyl]-[(1-propan-2-ylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411199
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224

Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid (CID 73012751) is (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid is Cc1cc(N(C(=O)O)c2ccc(F)cc2)c(C(C)C)cc1Cl.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid?
The InChIKey is NAEQWXYSELVZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-10(2)14-9-15(18)11(3)8-16(14)20(17(21)22)13-6-4-12(19)5-7-13/h4-10H,1-3H3,(H,21,22).
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid?
(4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid has a molecular weight of 321.78 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl)-(4-fluorophenyl)carbamic acid is sourced from PubChem (CID 73012751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).