1-(3,4-difluorophenyl)-4-methylpentan-1-amine

C12H17F2N — CID 43210140

IUPAC1-(3,4-difluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)CCC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2N/c1-8(2)3-6-12(15)9-4-5-10(13)11(14)7-9/h4-5,7-8,12H,3,6,15H2,1-2H3
InChIKeyRODXHPBROCACEM-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.40
Rot. Bonds4

About 1-(3,4-difluorophenyl)-4-methylpentan-1-amine

1-(3,4-difluorophenyl)-4-methylpentan-1-amine (PubChem CID 43210140) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-methylpentan-1-amine
PubChem CID43210140
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name1-(3,4-difluorophenyl)-4-methylpentan-1-amine
SMILESCC(C)CCC(N)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2N/c1-8(2)3-6-12(15)9-4-5-10(13)11(14)7-9/h4-5,7-8,12H,3,6,15H2,1-2H3
InChIKeyRODXHPBROCACEM-UHFFFAOYSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
CID 171225417
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
1-(3,4-difluorophenyl)butane-1,3-diamine
CID 116933240
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
CID 86262840
(3S)-3-amino-3-(3,4-difluorophenyl)propan-1-ol;hydrochloride
CID 171229659
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
1-(3,4-difluorophenyl)-4-methoxybutan-1-amine
CID 62600679
5-amino-5-(3,4-difluorophenyl)pentan-1-ol
CID 82367220
1-(3,4-difluorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 79086921
2-amino-2-(3,4-difluorophenyl)ethanol
CID 22048878

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-methylpentan-1-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-4-methylpentan-1-amine (CID 43210140) is 1-(3,4-difluorophenyl)-4-methylpentan-1-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-methylpentan-1-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-methylpentan-1-amine is CC(C)CCC(N)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-methylpentan-1-amine?
The InChIKey is RODXHPBROCACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-8(2)3-6-12(15)9-4-5-10(13)11(14)7-9/h4-5,7-8,12H,3,6,15H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-4-methylpentan-1-amine?
1-(3,4-difluorophenyl)-4-methylpentan-1-amine has a molecular weight of 213.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-methylpentan-1-amine is sourced from PubChem (CID 43210140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).