(1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine

C12H13Cl2F3N2 — CID 146380711

IUPAC(1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine
SMILESFC(F)(F)[C@@H](NCC1CNC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2F3N2/c13-8-1-2-9(10(14)3-8)11(12(15,16)17)19-6-7-4-18-5-7/h1-3,7,11,18-19H,4-6H2/t11-/m0/s1
InChIKeyYNAHGIYTWNVCJO-NSHDSACASA-N
MW313.15 g/mol
LogP3.41
Rot. Bonds4

About (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine

(1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine (PubChem CID 146380711) has the molecular formula C12H13Cl2F3N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine
PubChem CID146380711
Molecular FormulaC12H13Cl2F3N2
Molecular Weight313.15 g/mol
Exact Mass312.04
IUPAC Name(1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine
SMILESFC(F)(F)[C@@H](NCC1CNC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2F3N2/c13-8-1-2-9(10(14)3-8)11(12(15,16)17)19-6-7-4-18-5-7/h1-3,7,11,18-19H,4-6H2/t11-/m0/s1
InChIKeyYNAHGIYTWNVCJO-NSHDSACASA-N
XLogP3.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dichlorophenyl)-2,2,2-trifluoro-N-methylethanamine
CID 61271013
(4aR)-6-[3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]amino]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 174258354
N-(cyclobutylmethyl)-1-(2,4-dichlorophenyl)-1-fluoropropan-2-amine
CID 163651750
2-(cyclopropylmethylamino)-2-(2,4-dichlorophenyl)acetamide
CID 60995676
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
1-[(1S)-1-(2,4-dichlorophenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303036
N-(azetidin-3-ylmethyl)-4-chloroaniline
CID 84667306
2-(azetidin-3-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 116674633
3-[[5-chloro-2-(difluoromethyl)phenyl]methyl]pyrrolidine
CID 84802962
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813
(2S,3S)-3-amino-3-(2,4-dichlorophenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171162634
N-[1-(2,4-dichlorophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119683877

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine (CID 146380711) is (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine is FC(F)(F)[C@@H](NCC1CNC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine?
The InChIKey is YNAHGIYTWNVCJO-NSHDSACASA-N. The full InChI is InChI=1S/C12H13Cl2F3N2/c13-8-1-2-9(10(14)3-8)11(12(15,16)17)19-6-7-4-18-5-7/h1-3,7,11,18-19H,4-6H2/t11-/m0/s1.
What are the key properties of (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine?
(1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine has a molecular weight of 313.15 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(azetidin-3-ylmethyl)-1-(2,4-dichlorophenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 146380711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).