2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine

C12H16F3N — CID 107443779

IUPAC2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)c1cc(F)cc(F)c1
InChIInChI=1S/C12H16F3N/c1-7(2)11(6-16)12(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-12H,6,16H2,1-2H3
InChIKeyMZPGHEZPMIVAGS-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.21
Rot. Bonds4

About 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine

2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine (PubChem CID 107443779) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
PubChem CID107443779
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
SMILESCC(C)C(CN)C(F)c1cc(F)cc(F)c1
InChIInChI=1S/C12H16F3N/c1-7(2)11(6-16)12(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-12H,6,16H2,1-2H3
InChIKeyMZPGHEZPMIVAGS-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

2-[(2,4-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443637
2-(3,5-difluorophenyl)butane-1,3-diamine
CID 57152916
2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine
CID 107561213
1-(3,5-difluorophenyl)-N-methyl-N-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 106528519
(1R,2R)-1,2-bis(3,5-difluorophenyl)ethane-1,2-diamine
CID 58298555
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824
1-(3-fluorophenyl)-N-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116960290
2-(3,5-difluorophenoxy)-3-methylbutan-1-amine
CID 62784520
1-(3,5-difluorophenyl)-3,4,4-trimethylpentan-1-amine
CID 115851616
2-[fluoro-(2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 107443570
2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345506
1-(3,5-difluorophenyl)propylhydrazine
CID 53402270

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
The IUPAC name of 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine (CID 107443779) is 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine is CC(C)C(CN)C(F)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
The InChIKey is MZPGHEZPMIVAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-7(2)11(6-16)12(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-12H,6,16H2,1-2H3.
What are the key properties of 2-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine?
2-[(3,5-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-[(3,5-difluorophenyl)-fluoromethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 107443779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).