3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

C11H12F5N — CID 82534793

IUPAC3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Cc1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H12F5N/c12-9-2-1-7(6-10(9)13)5-8(3-4-17)11(14,15)16/h1-2,6,8H,3-5,17H2
InChIKeySOKHMTOMVFYSJX-UHFFFAOYSA-N
MW253.21 g/mol
LogP3.03
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine

3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 82534793) has the molecular formula C11H12F5N and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID82534793
Molecular FormulaC11H12F5N
Molecular Weight253.21 g/mol
Exact Mass253.09
IUPAC Name3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Cc1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C11H12F5N/c12-9-2-1-7(6-10(9)13)5-8(3-4-17)11(14,15)16/h1-2,6,8H,3-5,17H2
InChIKeySOKHMTOMVFYSJX-UHFFFAOYSA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3,5-dichlorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 82534768
2-[(3-chloro-4-fluorophenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 82534338
2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
CID 83139263
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,2-difluorobenzene
CID 83141390
2-amino-3-(3,4-difluorophenyl)propanal
CID 23499806
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
2-(3,4-difluorophenyl)ethanamine;hydrochloride
CID 66523804
2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566729
2-[(3,4-difluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 82930150
3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propan-1-amine
CID 82930179
3-(3,4-difluorophenoxy)-4,4,4-trifluorobutan-1-amine
CID 43753381
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 82534793) is 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is NCCC(Cc1ccc(F)c(F)c1)C(F)(F)F.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is SOKHMTOMVFYSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5N/c12-9-2-1-7(6-10(9)13)5-8(3-4-17)11(14,15)16/h1-2,6,8H,3-5,17H2.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 253.21 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 82534793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).