(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine

C13H16F3NO2 — CID 171228325

IUPAC(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](N)C1CCC1
InChIInChI=1S/C13H16F3NO2/c1-18-11-6-5-9(19-13(14,15)16)7-10(11)12(17)8-3-2-4-8/h5-8,12H,2-4,17H2,1H3/t12-/m0/s1
InChIKeyOIMFMDBWQQDRGA-LBPRGKRZSA-N
MW275.27 g/mol
LogP3.39
Rot. Bonds4

About (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine

(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171228325) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine
PubChem CID171228325
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine
SMILESCOc1ccc(OC(F)(F)F)cc1[C@@H](N)C1CCC1
InChIInChI=1S/C13H16F3NO2/c1-18-11-6-5-9(19-13(14,15)16)7-10(11)12(17)8-3-2-4-8/h5-8,12H,2-4,17H2,1H3/t12-/m0/s1
InChIKeyOIMFMDBWQQDRGA-LBPRGKRZSA-N
XLogP3.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-cyclohexyl-[2-methoxy-4-(trifluoromethoxy)phenyl]methanamine
CID 171216586
(R)-cyclohexyl-(2,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171200242
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
CID 171227613
(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171208716
(2,5-dimethoxyphenyl)-(3-methylcyclohexyl)methanamine
CID 55120876
2-[(R)-amino(cyclopentyl)methyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210144
(R)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopentylmethanamine
CID 171208037
(R)-cyclohexyl-(5-fluoro-2-methoxyphenyl)methanamine
CID 93023442
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol
CID 171266271
(1S,2R)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171266272
(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 94891789
(2R)-2-amino-2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanol
CID 66515505

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine (CID 171228325) is (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine is COc1ccc(OC(F)(F)F)cc1[C@@H](N)C1CCC1.
What is the InChIKey of (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is OIMFMDBWQQDRGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-18-11-6-5-9(19-13(14,15)16)7-10(11)12(17)8-3-2-4-8/h5-8,12H,2-4,17H2,1H3/t12-/m0/s1.
What are the key properties of (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine?
(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 275.27 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171228325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).