N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine

C10H9ClFN — CID 89198294

IUPACN-chloro-1-(3-fluorophenyl)but-3-yn-2-amine
SMILESC#CC(Cc1cccc(F)c1)NCl
InChIInChI=1S/C10H9ClFN/c1-2-10(13-11)7-8-4-3-5-9(12)6-8/h1,3-6,10,13H,7H2
InChIKeyIGGZIFKRUKAFDU-UHFFFAOYSA-N
MW197.64 g/mol
LogP2.11
Rot. Bonds3

About N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine

N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine (PubChem CID 89198294) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine.

Molecular Properties

Compound NameN-chloro-1-(3-fluorophenyl)but-3-yn-2-amine
PubChem CID89198294
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC NameN-chloro-1-(3-fluorophenyl)but-3-yn-2-amine
SMILESC#CC(Cc1cccc(F)c1)NCl
InChIInChI=1S/C10H9ClFN/c1-2-10(13-11)7-8-4-3-5-9(12)6-8/h1,3-6,10,13H,7H2
InChIKeyIGGZIFKRUKAFDU-UHFFFAOYSA-N
XLogP2.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-fluorophenyl)propan-2-yl]hex-1-yn-3-amine
CID 106227001
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
N-[1-(3-fluorophenyl)propan-2-yl]hex-5-yn-3-amine
CID 113262082
1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61063993
[1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)ethyl]hydrazine
CID 105286398
1-bromo-2-[1-chloro-2-(3-fluorophenyl)ethyl]-4-fluorobenzene
CID 63543533
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
N-[(3-fluorophenyl)methyl]but-3-yn-1-amine
CID 63656043
1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)ethanamine
CID 61079265
1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
1-(2-chloro-2-cyclopropylethyl)-3-fluorobenzene
CID 63015907
1-fluoro-3-(2-nitropropyl)benzene
CID 24721350

Frequently Asked Questions

What is the IUPAC name of N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine?
The IUPAC name of N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine (CID 89198294) is N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine.
What is the SMILES notation for N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine?
The canonical SMILES for N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine is C#CC(Cc1cccc(F)c1)NCl.
What is the InChIKey of N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine?
The InChIKey is IGGZIFKRUKAFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-2-10(13-11)7-8-4-3-5-9(12)6-8/h1,3-6,10,13H,7H2.
What are the key properties of N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine?
N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine has a molecular weight of 197.64 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-(3-fluorophenyl)but-3-yn-2-amine is sourced from PubChem (CID 89198294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).