(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride

C12H14ClF4N — CID 171222160

IUPAC(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](CC1CC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N.ClH/c13-10-4-3-8(6-9(10)12(14,15)16)11(17)5-7-1-2-7;/h3-4,6-7,11H,1-2,5,17H2;1H/t11-;/m0./s1
InChIKeyRBVOCBUMXZHDFZ-MERQFXBCSA-N
MW283.70 g/mol
LogP4.07
Rot. Bonds3

About (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride

(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride (PubChem CID 171222160) has the molecular formula C12H14ClF4N and a molecular weight of 283.70 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
PubChem CID171222160
Molecular FormulaC12H14ClF4N
Molecular Weight283.70 g/mol
Exact Mass283.08
IUPAC Name(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](CC1CC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N.ClH/c13-10-4-3-8(6-9(10)12(14,15)16)11(17)5-7-1-2-7;/h3-4,6-7,11H,1-2,5,17H2;1H/t11-;/m0./s1
InChIKeyRBVOCBUMXZHDFZ-MERQFXBCSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.70
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 115847288
(1R)-2-cyclopropyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171209483
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
(S)-cyclopentyl-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 171222169
2-cyclopropyl-1-(4-fluorophenyl)ethanamine;hydrochloride
CID 131637709
cycloheptyl-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 105027734
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
(1R)-2-cyclopropyl-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171209096
(1S,2R)-2-amino-1-cyclopropyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol
CID 171159870
(1S,2R)-2-amino-1-cyclopentyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171159865

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride (CID 171222160) is (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride is Cl.N[C@@H](CC1CC1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
The InChIKey is RBVOCBUMXZHDFZ-MERQFXBCSA-N. The full InChI is InChI=1S/C12H13F4N.ClH/c13-10-4-3-8(6-9(10)12(14,15)16)11(17)5-7-1-2-7;/h3-4,6-7,11H,1-2,5,17H2;1H/t11-;/m0./s1.
What are the key properties of (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride?
(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride has a molecular weight of 283.70 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 171222160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).