(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine

C12H17F3N2O — CID 171227710

IUPAC(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESCOc1ccc([C@@H](N)CCCN)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-18-8-4-5-9(11(17)3-2-6-16)10(7-8)12(13,14)15/h4-5,7,11H,2-3,6,16-17H2,1H3/t11-/m0/s1
InChIKeyPMTVJSHOHAASFC-NSHDSACASA-N
MW262.27 g/mol
LogP2.45
Rot. Bonds5

About (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine

(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine (PubChem CID 171227710) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
PubChem CID171227710
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
SMILESCOc1ccc([C@@H](N)CCCN)c(C(F)(F)F)c1
InChIInChI=1S/C12H17F3N2O/c1-18-8-4-5-9(11(17)3-2-6-16)10(7-8)12(13,14)15/h4-5,7,11H,2-3,6,16-17H2,1H3/t11-/m0/s1
InChIKeyPMTVJSHOHAASFC-NSHDSACASA-N
XLogP2.45
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227736
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171227093
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
(1S)-2-cyclopropyl-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171227730
4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 20755055
1-heptan-4-yl-4-methoxy-2-(trifluoromethyl)benzene
CID 134265966

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine?
The IUPAC name of (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine (CID 171227710) is (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine.
What is the SMILES notation for (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine?
The canonical SMILES for (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine is COc1ccc([C@@H](N)CCCN)c(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine?
The InChIKey is PMTVJSHOHAASFC-NSHDSACASA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-18-8-4-5-9(11(17)3-2-6-16)10(7-8)12(13,14)15/h4-5,7,11H,2-3,6,16-17H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine?
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine has a molecular weight of 262.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine is sourced from PubChem (CID 171227710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).