(2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde

C15H18ClF3N2O — CID 146485907

IUPAC(2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde
SMILESO=C[C@@H](Cl)N1CCCC[C@@H](Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18ClF3N2O/c16-14(10-22)21-7-2-1-5-13(9-21)20-12-6-3-4-11(8-12)15(17,18)19/h3-4,6,8,10,13-14,20H,1-2,5,7,9H2/t13-,14+/m1/s1
InChIKeyKRAXRXYTAPLNRW-KGLIPLIRSA-N
MW334.77 g/mol
LogP3.74
Rot. Bonds4

About (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde

(2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde (PubChem CID 146485907) has the molecular formula C15H18ClF3N2O and a molecular weight of 334.77 g/mol. Its IUPAC name is (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde.

Molecular Properties

Compound Name(2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde
PubChem CID146485907
Molecular FormulaC15H18ClF3N2O
Molecular Weight334.77 g/mol
Exact Mass334.11
IUPAC Name(2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde
SMILESO=C[C@@H](Cl)N1CCCC[C@@H](Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18ClF3N2O/c16-14(10-22)21-7-2-1-5-13(9-21)20-12-6-3-4-11(8-12)15(17,18)19/h3-4,6,8,10,13-14,20H,1-2,5,7,9H2/t13-,14+/m1/s1
InChIKeyKRAXRXYTAPLNRW-KGLIPLIRSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 62975033
2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 146567789
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458
N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511245
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45232169
3-tert-butyl-N-cyclopentylaniline
CID 176880114
(3R)-1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 7116118
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
N-(2,6-dimethylcyclohexyl)-3-(trifluoromethyl)aniline
CID 43104879
2-N-cyclohexyl-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109132496

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde?
The IUPAC name of (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde (CID 146485907) is (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde.
What is the SMILES notation for (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde?
The canonical SMILES for (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde is O=C[C@@H](Cl)N1CCCC[C@@H](Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde?
The InChIKey is KRAXRXYTAPLNRW-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18ClF3N2O/c16-14(10-22)21-7-2-1-5-13(9-21)20-12-6-3-4-11(8-12)15(17,18)19/h3-4,6,8,10,13-14,20H,1-2,5,7,9H2/t13-,14+/m1/s1.
What are the key properties of (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde?
(2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde has a molecular weight of 334.77 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-2-[(3R)-3-[3-(trifluoromethyl)anilino]azepan-1-yl]acetaldehyde is sourced from PubChem (CID 146485907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).