(1S)-1-(3-fluorophenyl)butane-1,4-diamine

C10H15FN2 — CID 171218658

IUPAC(1S)-1-(3-fluorophenyl)butane-1,4-diamine
SMILESNCCC[C@H](N)c1cccc(F)c1
InChIInChI=1S/C10H15FN2/c11-9-4-1-3-8(7-9)10(13)5-2-6-12/h1,3-4,7,10H,2,5-6,12-13H2/t10-/m0/s1
InChIKeyCQZSQSWLOAOYAO-JTQLQIEISA-N
MW182.24 g/mol
LogP1.56
Rot. Bonds4

About (1S)-1-(3-fluorophenyl)butane-1,4-diamine

(1S)-1-(3-fluorophenyl)butane-1,4-diamine (PubChem CID 171218658) has the molecular formula C10H15FN2 and a molecular weight of 182.24 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)butane-1,4-diamine
PubChem CID171218658
Molecular FormulaC10H15FN2
Molecular Weight182.24 g/mol
Exact Mass182.12
IUPAC Name(1S)-1-(3-fluorophenyl)butane-1,4-diamine
SMILESNCCC[C@H](N)c1cccc(F)c1
InChIInChI=1S/C10H15FN2/c11-9-4-1-3-8(7-9)10(13)5-2-6-12/h1,3-4,7,10H,2,5-6,12-13H2/t10-/m0/s1
InChIKeyCQZSQSWLOAOYAO-JTQLQIEISA-N
XLogP1.56
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-4-(3-fluorophenyl)butan-1-amine
CID 83855480
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882
(1S)-2-fluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171199137
(1S)-1-(3-methylphenyl)butane-1,4-diamine
CID 171229474
(1S)-1-(3-propan-2-ylphenyl)butane-1,4-diamine
CID 171231579
(1S)-1-(3-fluorophenyl)hepta-5,6-dien-1-amine
CID 129395522
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
(1R)-1-(3-phenylphenyl)butane-1,4-diamine
CID 171214569
(1S)-3,3-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 131500919
(1R)-3,3-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 131566007
1-(3-fluorophenyl)-4-methoxypentan-1-amine
CID 105092989

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(3-fluorophenyl)butane-1,4-diamine (CID 171218658) is (1S)-1-(3-fluorophenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(3-fluorophenyl)butane-1,4-diamine is NCCC[C@H](N)c1cccc(F)c1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)butane-1,4-diamine?
The InChIKey is CQZSQSWLOAOYAO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15FN2/c11-9-4-1-3-8(7-9)10(13)5-2-6-12/h1,3-4,7,10H,2,5-6,12-13H2/t10-/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)butane-1,4-diamine?
(1S)-1-(3-fluorophenyl)butane-1,4-diamine has a molecular weight of 182.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)butane-1,4-diamine is sourced from PubChem (CID 171218658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).