3-benzyl-3,4,4,4-tetrafluorobutan-1-amine

C11H13F4N — CID 115040640

IUPAC3-benzyl-3,4,4,4-tetrafluorobutan-1-amine
SMILESNCCC(F)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F4N/c12-10(6-7-16,11(13,14)15)8-9-4-2-1-3-5-9/h1-5H,6-8,16H2
InChIKeyQOCNAZHGGPFKEY-UHFFFAOYSA-N
MW235.22 g/mol
LogP2.85
Rot. Bonds4

About 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine

3-benzyl-3,4,4,4-tetrafluorobutan-1-amine (PubChem CID 115040640) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine.

Molecular Properties

Compound Name3-benzyl-3,4,4,4-tetrafluorobutan-1-amine
PubChem CID115040640
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name3-benzyl-3,4,4,4-tetrafluorobutan-1-amine
SMILESNCCC(F)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F4N/c12-10(6-7-16,11(13,14)15)8-9-4-2-1-3-5-9/h1-5H,6-8,16H2
InChIKeyQOCNAZHGGPFKEY-UHFFFAOYSA-N
XLogP2.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-3-methyl-4-phenylbutan-1-amine
CID 83855362
1,1,1,2-tetrafluoro-3-phenylpropan-2-amine
CID 174465813
(2S)-2,4-diamino-2-benzylbutanoic acid
CID 70154199
azane;2,2,2-trifluoroethylbenzene;hydrochloride
CID 175467010
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
(2-fluoro-2-methylpropyl)benzene
CID 14343442
ethane;2,2,2-trifluoroethylbenzene
CID 142152613
4,4-difluoro-3-oxo-5-phenylpentanoic acid
CID 118342949
[2-(1,1-difluoro-2-phenylethyl)sulfonyl-2,2-difluoroethyl]benzene
CID 141041544
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-fluoro-3-(4-iodophenyl)-2-phenylpropan-1-amine
CID 112566336
2,2-difluorobutylbenzene
CID 12695736

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine?
The IUPAC name of 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine (CID 115040640) is 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine.
What is the SMILES notation for 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine?
The canonical SMILES for 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine is NCCC(F)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine?
The InChIKey is QOCNAZHGGPFKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N/c12-10(6-7-16,11(13,14)15)8-9-4-2-1-3-5-9/h1-5H,6-8,16H2.
What are the key properties of 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine?
3-benzyl-3,4,4,4-tetrafluorobutan-1-amine has a molecular weight of 235.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3,4,4,4-tetrafluorobutan-1-amine is sourced from PubChem (CID 115040640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).