2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine

C12H16F3N — CID 107443637

IUPAC2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)c1ccc(F)cc1F
InChIInChI=1S/C12H16F3N/c1-7(2)10(6-16)12(15)9-4-3-8(13)5-11(9)14/h3-5,7,10,12H,6,16H2,1-2H3
InChIKeyCDLPFZWASDYMIZ-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.21
Rot. Bonds4

About 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine

2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine (PubChem CID 107443637) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
PubChem CID107443637
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)c1ccc(F)cc1F
InChIInChI=1S/C12H16F3N/c1-7(2)10(6-16)12(15)9-4-3-8(13)5-11(9)14/h3-5,7,10,12H,6,16H2,1-2H3
InChIKeyCDLPFZWASDYMIZ-UHFFFAOYSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-difluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912601
1-amino-2-(2,4-difluorophenyl)-4-methylpentan-3-ol
CID 65189911
1-(2,4-difluorophenyl)-2-methylbutane-1,4-diamine
CID 116934030
1-(2,4-difluorophenyl)propane-1,2-diamine
CID 20546527
2,4-difluoro-1-[(2R)-3-methylbutan-2-yl]benzene
CID 121459140
2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443779
2-(2,4-difluorophenyl)-2-methoxyethanamine
CID 53276228
1-(2,4-difluorophenyl)-N,N,2-trimethylpropan-1-amine
CID 89477372
2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
CID 65185535
2-[fluoro-(2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 107443570
1-(2,4-difluorophenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]ethanol
CID 102905470
1-(2,4-difluorophenyl)-N,3-dimethylbutane-1,4-diamine
CID 116949729

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine (CID 107443637) is 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine is CC(C)C(CN)C(F)c1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
The InChIKey is CDLPFZWASDYMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-7(2)10(6-16)12(15)9-4-3-8(13)5-11(9)14/h3-5,7,10,12H,6,16H2,1-2H3.
What are the key properties of 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine has a molecular weight of 231.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).