(S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine

C12H13F4N — CID 171228691

IUPAC(S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine
SMILESN[C@H](c1cc(F)ccc1C(F)(F)F)C1CCC1
InChIInChI=1S/C12H13F4N/c13-8-4-5-10(12(14,15)16)9(6-8)11(17)7-2-1-3-7/h4-7,11H,1-3,17H2/t11-/m0/s1
InChIKeyPBAHCVFKOBQDQU-NSHDSACASA-N
MW247.23 g/mol
LogP3.64
Rot. Bonds2

About (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine

(S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 171228691) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine
PubChem CID171228691
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name(S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine
SMILESN[C@H](c1cc(F)ccc1C(F)(F)F)C1CCC1
InChIInChI=1S/C12H13F4N/c13-8-4-5-10(12(14,15)16)9(6-8)11(17)7-2-1-3-7/h4-7,11H,1-3,17H2/t11-/m0/s1
InChIKeyPBAHCVFKOBQDQU-NSHDSACASA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(R)-[2,5-bis(trifluoromethyl)phenyl]-cyclopentylmethanamine
CID 171208851
(R)-cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 131415856
(S)-cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine
CID 131397243
[cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105257667
cyclobutyl-[2-(trifluoromethyl)phenyl]methanamine
CID 64986967
(1R)-2-cyclopropyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171209096
(S)-[2,5-bis(trifluoromethyl)phenyl]-cyclopropylmethanamine;hydrochloride
CID 171228434
(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethanamine
CID 131512229
2-[(R)-amino(cyclobutyl)methyl]-5-fluorophenol
CID 131076706
(S)-cyclopentyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171226251
1-cycloheptyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82932850
(R)-cyclohexyl-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206677

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine (CID 171228691) is (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine is N[C@H](c1cc(F)ccc1C(F)(F)F)C1CCC1.
What is the InChIKey of (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is PBAHCVFKOBQDQU-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F4N/c13-8-4-5-10(12(14,15)16)9(6-8)11(17)7-2-1-3-7/h4-7,11H,1-3,17H2/t11-/m0/s1.
What are the key properties of (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine?
(S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 247.23 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-[5-fluoro-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171228691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).