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

C12H16F3N — CID 112566729

IUPAC2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
SMILESCC(C)C(F)(CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F3N/c1-8(2)12(15,7-16)6-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,16H2,1-2H3
InChIKeyDPVIOISTLNEJNY-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.83
Rot. Bonds4

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

2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine (PubChem CID 112566729) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
PubChem CID112566729
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
SMILESCC(C)C(F)(CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F3N/c1-8(2)12(15,7-16)6-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,16H2,1-2H3
InChIKeyDPVIOISTLNEJNY-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 112566865
2-fluoro-3-methyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 112566808
2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine
CID 112566939
2-[(3,4-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 82929509
2-[(3,4-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 82935794
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
2-[(3,4-difluorophenyl)methyl]-2-methylpentan-1-amine
CID 82930843
2-N-[2-(3,4-difluorophenyl)ethyl]-2,3-dimethylbutane-1,2-diamine
CID 112738187
2-fluoro-3-methyl-2-(pyridin-3-ylmethyl)butan-1-amine
CID 104737459
2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566819
4-(3,4-difluorophenyl)butan-2-amine;hydrochloride
CID 50988115
1-(3,4-difluorophenyl)-2,3-dimethylpentan-2-ol
CID 82919789

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine (CID 112566729) is 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine is CC(C)C(F)(CN)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
The InChIKey is DPVIOISTLNEJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-8(2)12(15,7-16)6-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine has a molecular weight of 231.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine is sourced from PubChem (CID 112566729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).