1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride

C12H18ClF2N — CID 86262840

IUPAC1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCCC(N)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C12H17F2N.ClH/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9;/h6-8,12H,2-5,15H2,1H3;1H
InChIKeyUFGMFQUTSPUOEZ-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.97
Rot. Bonds5

About 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride

1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride (PubChem CID 86262840) has the molecular formula C12H18ClF2N and a molecular weight of 249.73 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
PubChem CID86262840
Molecular FormulaC12H18ClF2N
Molecular Weight249.73 g/mol
Exact Mass249.11
IUPAC Name1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCCC(N)c1ccc(F)c(F)c1.Cl
InChIInChI=1S/C12H17F2N.ClH/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9;/h6-8,12H,2-5,15H2,1H3;1H
InChIKeyUFGMFQUTSPUOEZ-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
1-(4-fluoro-3-methylphenyl)octan-1-amine
CID 55186805
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211
5-amino-5-(3,4-difluorophenyl)pentan-1-ol
CID 82367220
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
1-(4-fluoro-3-methoxyphenyl)decan-1-amine
CID 115831321
1-(3,4-difluorophenyl)-4-methylpentan-1-amine
CID 43210140
(3S)-3-amino-3-(3,4-difluorophenyl)propan-1-ol;hydrochloride
CID 171229659
1-(3,4,5-trifluorophenyl)nonan-1-amine
CID 63417456
1-(3,4-difluorophenyl)-4-methoxybutan-1-amine
CID 62600679

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride?
The IUPAC name of 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride (CID 86262840) is 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride is CCCCCC(N)c1ccc(F)c(F)c1.Cl.
What is the InChIKey of 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride?
The InChIKey is UFGMFQUTSPUOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N.ClH/c1-2-3-4-5-12(15)9-6-7-10(13)11(14)8-9;/h6-8,12H,2-5,15H2,1H3;1H.
What are the key properties of 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride?
1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride has a molecular weight of 249.73 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 86262840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).