[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid

C15H14ClFN2O2 — CID 155288648

IUPAC[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid
SMILESCc1cc(-c2cc(Cl)ncc2F)ccc1[C@@H](C)NC(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-8-5-10(12-6-14(16)18-7-13(12)17)3-4-11(8)9(2)19-15(20)21/h3-7,9,19H,1-2H3,(H,20,21)/t9-/m1/s1
InChIKeyAQKJNUMBMIJUJT-SECBINFHSA-N
MW308.74 g/mol
LogP4.18
Rot. Bonds3

About [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid

[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid (PubChem CID 155288648) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid
PubChem CID155288648
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid
SMILESCc1cc(-c2cc(Cl)ncc2F)ccc1[C@@H](C)NC(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-8-5-10(12-6-14(16)18-7-13(12)17)3-4-11(8)9(2)19-15(20)21/h3-7,9,19H,1-2H3,(H,20,21)/t9-/m1/s1
InChIKeyAQKJNUMBMIJUJT-SECBINFHSA-N
XLogP4.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamic acid
CID 155288050
[(1S)-1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]carbamic acid
CID 141420559
N-[4-[4-[(1R)-1-aminoethyl]-3-methylphenyl]-5-fluoro-2-pyridinyl]cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;hydrochloride
CID 167604387
5-chloro-N-[1-(2,4-dimethylphenyl)ethyl]pyrazine-2-carboxamide
CID 107244718
1-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamic acid
CID 139531198
2,5-dichloro-N-[1-(2,4-difluorophenyl)ethyl]pyridine-4-carboxamide
CID 114917734
2,5-dichloro-N-[1-(3-fluoro-4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 114918698
methyl 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155342094
6-chloro-4-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 23502836
1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethylcarbamic acid
CID 155288407
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid?
The IUPAC name of [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid (CID 155288648) is [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid?
The canonical SMILES for [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid is Cc1cc(-c2cc(Cl)ncc2F)ccc1[C@@H](C)NC(=O)O.
What is the InChIKey of [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid?
The InChIKey is AQKJNUMBMIJUJT-SECBINFHSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-8-5-10(12-6-14(16)18-7-13(12)17)3-4-11(8)9(2)19-15(20)21/h3-7,9,19H,1-2H3,(H,20,21)/t9-/m1/s1.
What are the key properties of [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid?
[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid has a molecular weight of 308.74 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamic acid is sourced from PubChem (CID 155288648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).