(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine

C12H15F4N — CID 171242278

IUPAC(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H15F4N/c1-11(2,3)10(17)7-5-4-6-8(9(7)13)12(14,15)16/h4-6,10H,17H2,1-3H3/t10-/m1/s1
InChIKeyLFEDLCDWLKKEIO-SNVBAGLBSA-N
MW249.25 g/mol
LogP3.89
Rot. Bonds1

About (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine

(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine (PubChem CID 171242278) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
PubChem CID171242278
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H15F4N/c1-11(2,3)10(17)7-5-4-6-8(9(7)13)12(14,15)16/h4-6,10H,17H2,1-3H3/t10-/m1/s1
InChIKeyLFEDLCDWLKKEIO-SNVBAGLBSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-2,2-dimethyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-amine
CID 170896581
(1S)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242808
3-[(1R)-1-amino-2,2-dimethylpropyl]-2-fluorophenol
CID 131151312
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
1-[2,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine
CID 139965920
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine
CID 171227373
1-(dibromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 175976807
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171227374
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine (CID 171242278) is (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine is CC(C)(C)[C@H](N)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine?
The InChIKey is LFEDLCDWLKKEIO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F4N/c1-11(2,3)10(17)7-5-4-6-8(9(7)13)12(14,15)16/h4-6,10H,17H2,1-3H3/t10-/m1/s1.
What are the key properties of (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine?
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 171242278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).