1-(3,4-difluorophenyl)but-3-yn-2-amine

C10H9F2N — CID 104995733

IUPAC1-(3,4-difluorophenyl)but-3-yn-2-amine
SMILESC#CC(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2N/c1-2-8(13)5-7-3-4-9(11)10(12)6-7/h1,3-4,6,8H,5,13H2
InChIKeyTWKFPIZKAAFCQO-UHFFFAOYSA-N
MW181.18 g/mol
LogP1.47
Rot. Bonds2

About 1-(3,4-difluorophenyl)but-3-yn-2-amine

1-(3,4-difluorophenyl)but-3-yn-2-amine (PubChem CID 104995733) has the molecular formula C10H9F2N and a molecular weight of 181.18 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)but-3-yn-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)but-3-yn-2-amine
PubChem CID104995733
Molecular FormulaC10H9F2N
Molecular Weight181.18 g/mol
Exact Mass181.07
IUPAC Name1-(3,4-difluorophenyl)but-3-yn-2-amine
SMILESC#CC(N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C10H9F2N/c1-2-8(13)5-7-3-4-9(11)10(12)6-7/h1,3-4,6,8H,5,13H2
InChIKeyTWKFPIZKAAFCQO-UHFFFAOYSA-N
XLogP1.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-difluorophenyl)but-3-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-difluorophenyl)pent-4-yn-2-ol
CID 115839997
2-amino-3-(3,4-difluorophenyl)propanal
CID 23499806
1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine
CID 104995812
1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine
CID 114977659
1-(3,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)propan-2-amine
CID 105051169
3-(3,4-difluorophenyl)-2-hydroxypropanenitrile
CID 141475699
1-(2-bromo-4-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 115843232
1-(3,4-difluorophenyl)-3-(2,5-dimethylphenyl)propan-2-amine
CID 115802634
1-(2-chloro-3-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105032555
3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one
CID 116606719
1-(3,4-difluorophenyl)-3-(furan-3-yl)propan-2-amine
CID 105030036
1,2-difluoro-4-(2-isocyanobutyl)benzene
CID 176776859

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)but-3-yn-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)but-3-yn-2-amine (CID 104995733) is 1-(3,4-difluorophenyl)but-3-yn-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)but-3-yn-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)but-3-yn-2-amine is C#CC(N)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)but-3-yn-2-amine?
The InChIKey is TWKFPIZKAAFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N/c1-2-8(13)5-7-3-4-9(11)10(12)6-7/h1,3-4,6,8H,5,13H2.
What are the key properties of 1-(3,4-difluorophenyl)but-3-yn-2-amine?
1-(3,4-difluorophenyl)but-3-yn-2-amine has a molecular weight of 181.18 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)but-3-yn-2-amine is sourced from PubChem (CID 104995733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).