(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

C11H14ClF4NO — CID 171227736

IUPAC(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCOc1ccc([C@@H](N)CCF)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H13F4NO.ClH/c1-17-7-2-3-8(10(16)4-5-12)9(6-7)11(13,14)15;/h2-3,6,10H,4-5,16H2,1H3;1H/t10-;/m0./s1
InChIKeyGPYFHYYWSLCSJS-PPHPATTJSA-N
MW287.68 g/mol
LogP3.50
Rot. Bonds4

About (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (PubChem CID 171227736) has the molecular formula C11H14ClF4NO and a molecular weight of 287.68 g/mol. Its IUPAC name is (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
PubChem CID171227736
Molecular FormulaC11H14ClF4NO
Molecular Weight287.68 g/mol
Exact Mass287.07
IUPAC Name(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCOc1ccc([C@@H](N)CCF)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H13F4NO.ClH/c1-17-7-2-3-8(10(16)4-5-12)9(6-7)11(13,14)15;/h2-3,6,10H,4-5,16H2,1H3;1H/t10-;/m0./s1
InChIKeyGPYFHYYWSLCSJS-PPHPATTJSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710
(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
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
(1S)-2-cyclopropyl-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171227730
(1R)-1-(2,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171201093
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171249128
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 20755055

Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (CID 171227736) is (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is COc1ccc([C@@H](N)CCF)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The InChIKey is GPYFHYYWSLCSJS-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13F4NO.ClH/c1-17-7-2-3-8(10(16)4-5-12)9(6-7)11(13,14)15;/h2-3,6,10H,4-5,16H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride has a molecular weight of 287.68 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 171227736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).