(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

C12H15F4N — CID 171207363

IUPAC(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H15F4N/c1-7(2)5-11(17)9-4-3-8(6-10(9)13)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3/t11-/m1/s1
InChIKeyNQTWXJPBVOSNRP-LLVKDONJSA-N
MW249.25 g/mol
LogP3.89
Rot. Bonds3

About (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (PubChem CID 171207363) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
PubChem CID171207363
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H15F4N/c1-7(2)5-11(17)9-4-3-8(6-10(9)13)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3/t11-/m1/s1
InChIKeyNQTWXJPBVOSNRP-LLVKDONJSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-3,3-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313739
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171226961
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (CID 171207363) is (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is CC(C)C[C@@H](N)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is NQTWXJPBVOSNRP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15F4N/c1-7(2)5-11(17)9-4-3-8(6-10(9)13)12(14,15)16/h3-4,6-7,11H,5,17H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 171207363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).