(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine

C14H17F6NO — CID 171234272

IUPAC(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H17F6NO/c1-3-4-5-10(21)12-9(14(18,19)20)6-8(13(15,16)17)7-11(12)22-2/h6-7,10H,3-5,21H2,1-2H3/t10-/m0/s1
InChIKeyNOCFTPGYBMQCJJ-JTQLQIEISA-N
MW329.28 g/mol
LogP4.92
Rot. Bonds5

About (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine

(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine (PubChem CID 171234272) has the molecular formula C14H17F6NO and a molecular weight of 329.28 g/mol. Its IUPAC name is (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine
PubChem CID171234272
Molecular FormulaC14H17F6NO
Molecular Weight329.28 g/mol
Exact Mass329.12
IUPAC Name(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H17F6NO/c1-3-4-5-10(21)12-9(14(18,19)20)6-8(13(15,16)17)7-11(12)22-2/h6-7,10H,3-5,21H2,1-2H3/t10-/m0/s1
InChIKeyNOCFTPGYBMQCJJ-JTQLQIEISA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171214642
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
(1S)-3,3,3-trifluoro-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171234280
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171234289
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170889521
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
CID 117496405
(1R)-1-(2,6-dimethoxy-4-methylphenyl)hexan-1-amine
CID 171215923
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine?
The IUPAC name of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine (CID 171234272) is (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine?
The canonical SMILES for (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine is CCCC[C@H](N)c1c(OC)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine?
The InChIKey is NOCFTPGYBMQCJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F6NO/c1-3-4-5-10(21)12-9(14(18,19)20)6-8(13(15,16)17)7-11(12)22-2/h6-7,10H,3-5,21H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine?
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine has a molecular weight of 329.28 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine is sourced from PubChem (CID 171234272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).