(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride

C11H14ClF4NO — CID 171229245

IUPAC(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
SMILESCOc1ccc(F)c([C@@H](N)CCC(F)(F)F)c1.Cl
InChIInChI=1S/C11H13F4NO.ClH/c1-17-7-2-3-9(12)8(6-7)10(16)4-5-11(13,14)15;/h2-3,6,10H,4-5,16H2,1H3;1H/t10-;/m0./s1
InChIKeyDSYHMLDZPFDKRY-PPHPATTJSA-N
MW287.68 g/mol
LogP3.60
Rot. Bonds4

About (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride (PubChem CID 171229245) has the molecular formula C11H14ClF4NO and a molecular weight of 287.68 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
PubChem CID171229245
Molecular FormulaC11H14ClF4NO
Molecular Weight287.68 g/mol
Exact Mass287.07
IUPAC Name(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride
SMILESCOc1ccc(F)c([C@@H](N)CCC(F)(F)F)c1.Cl
InChIInChI=1S/C11H13F4NO.ClH/c1-17-7-2-3-9(12)8(6-7)10(16)4-5-11(13,14)15;/h2-3,6,10H,4-5,16H2,1H3;1H/t10-;/m0./s1
InChIKeyDSYHMLDZPFDKRY-PPHPATTJSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
CID 171229223
(1R)-1-(2-fluoro-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171209636
1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 105156340
(4R)-4-amino-4-(2-fluoro-5-methoxyphenyl)butan-1-ol;hydrochloride
CID 171209672
(1S)-1-(2-fluoro-5-methoxyphenyl)hexan-1-amine
CID 171229236
(2R)-2-amino-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171229266
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-5-methoxyphenol
CID 171200659
(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209640
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886
(1R)-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 126531407
(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 171216217

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride (CID 171229245) is (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride is COc1ccc(F)c([C@@H](N)CCC(F)(F)F)c1.Cl.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride?
The InChIKey is DSYHMLDZPFDKRY-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13F4NO.ClH/c1-17-7-2-3-9(12)8(6-7)10(16)4-5-11(13,14)15;/h2-3,6,10H,4-5,16H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride has a molecular weight of 287.68 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(2-fluoro-5-methoxyphenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171229245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).