(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H12ClF3N2O — CID 114489307

IUPAC(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CC=C(C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C13H12ClF3N2O/c14-11-7-9(18)1-2-10(11)12(20)19-5-3-8(4-6-19)13(15,16)17/h1-3,7H,4-6,18H2
InChIKeyOXVJQTULEWXTQG-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.26
Rot. Bonds1

About (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489307) has the molecular formula C13H12ClF3N2O and a molecular weight of 304.70 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489307
Molecular FormulaC13H12ClF3N2O
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CC=C(C(F)(F)F)CC2)c(Cl)c1
InChIInChI=1S/C13H12ClF3N2O/c14-11-7-9(18)1-2-10(11)12(20)19-5-3-8(4-6-19)13(15,16)17/h1-3,7H,4-6,18H2
InChIKeyOXVJQTULEWXTQG-UHFFFAOYSA-N
XLogP3.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489305
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459701
(4-amino-2-chlorophenyl)-piperazin-1-ylmethanone;dihydrochloride
CID 155098558
(3-amino-4-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489206
(3-fluoro-4-pyridinyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772156
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192
(3-amino-5-methoxyphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489257
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
(4-amino-2-chlorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916789
3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489256
[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 115772196
(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107036318

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489307) is (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Nc1ccc(C(=O)N2CC=C(C(F)(F)F)CC2)c(Cl)c1.
What is the InChIKey of (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is OXVJQTULEWXTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O/c14-11-7-9(18)1-2-10(11)12(20)19-5-3-8(4-6-19)13(15,16)17/h1-3,7H,4-6,18H2.
What are the key properties of (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 304.70 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).