(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine

C12H14ClF3N2 — CID 90190177

IUPAC(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine
SMILESN[C@H](CN1CCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2/c13-10-3-2-8(6-9(10)12(14,15)16)11(17)7-18-4-1-5-18/h2-3,6,11H,1,4-5,7,17H2/t11-/m1/s1
InChIKeyULSSLDWWMHQCBO-LLVKDONJSA-N
MW278.71 g/mol
LogP3.06
Rot. Bonds3

About (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine

(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 90190177) has the molecular formula C12H14ClF3N2 and a molecular weight of 278.71 g/mol. Its IUPAC name is (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine
PubChem CID90190177
Molecular FormulaC12H14ClF3N2
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine
SMILESN[C@H](CN1CCC1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2/c13-10-3-2-8(6-9(10)12(14,15)16)11(17)7-18-4-1-5-18/h2-3,6,11H,1,4-5,7,17H2/t11-/m1/s1
InChIKeyULSSLDWWMHQCBO-LLVKDONJSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azetidin-1-yl)-1-(3,4-dichlorophenyl)ethanamine
CID 142799873
2-(azetidin-1-yl)-1-(4-chloro-3-methylphenyl)ethanamine
CID 175078061
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227223
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171207650
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 125498304
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
(3R)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171207674
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride
CID 171260024
(R)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethanamine;hydrochloride
CID 171207653
(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methanamine
CID 138040700
2-(azocan-1-yl)-1-naphthalen-2-ylethanamine
CID 43097660
1-(4-propan-2-ylphenyl)-2-pyrrolidin-1-ylethanamine
CID 16643528

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine (CID 90190177) is (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine is N[C@H](CN1CCC1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ULSSLDWWMHQCBO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14ClF3N2/c13-10-3-2-8(6-9(10)12(14,15)16)11(17)7-18-4-1-5-18/h2-3,6,11H,1,4-5,7,17H2/t11-/m1/s1.
What are the key properties of (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine?
(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 278.71 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 90190177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).