(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine

C9H7ClFN — CID 97000239

IUPAC(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
SMILESC#C[C@@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C9H7ClFN/c1-2-9(12)7-4-3-6(10)5-8(7)11/h1,3-5,9H,12H2/t9-/m1/s1
InChIKeyHUPWXPDEMCECOB-SECBINFHSA-N
MW183.61 g/mol
LogP2.11
Rot. Bonds1

About (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine

(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine (PubChem CID 97000239) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
PubChem CID97000239
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
SMILESC#C[C@@H](N)c1ccc(Cl)cc1F
InChIInChI=1S/C9H7ClFN/c1-2-9(12)7-4-3-6(10)5-8(7)11/h1,3-5,9H,12H2/t9-/m1/s1
InChIKeyHUPWXPDEMCECOB-SECBINFHSA-N
XLogP2.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 114885910
1-(2-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 81304813
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
1-(4-chloro-2-fluorophenyl)-N-prop-2-ynylethane-1,2-diamine
CID 114843243
1-[bromo(fluoro)methyl]-4-chloro-2-fluorobenzene
CID 174572103
(1S)-1-(2-chlorophenyl)prop-2-yn-1-amine
CID 97000228
(4-chloro-2-fluorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 43107900
1-(4-chloro-2-fluorophenyl)-2-methylprop-2-en-1-amine
CID 79180085
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283
(1S)-1-(4-chloro-2-fluorophenyl)pentane-1,5-diamine
CID 171222468
(1R)-1-(4-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103694258

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine?
The IUPAC name of (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine (CID 97000239) is (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine.
What is the SMILES notation for (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine?
The canonical SMILES for (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine is C#C[C@@H](N)c1ccc(Cl)cc1F.
What is the InChIKey of (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine?
The InChIKey is HUPWXPDEMCECOB-SECBINFHSA-N. The full InChI is InChI=1S/C9H7ClFN/c1-2-9(12)7-4-3-6(10)5-8(7)11/h1,3-5,9H,12H2/t9-/m1/s1.
What are the key properties of (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine?
(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine has a molecular weight of 183.61 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 97000239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).