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

C13H12F4N2O — CID 114489305

IUPAC(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNc1cc(F)ccc1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H12F4N2O/c14-9-1-2-10(11(18)7-9)12(20)19-5-3-8(4-6-19)13(15,16)17/h1-3,7H,4-6,18H2
InChIKeyDPVCSPVESPBMHR-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.74
Rot. Bonds1

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

(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489305) has the molecular formula C13H12F4N2O and a molecular weight of 288.24 g/mol. Its IUPAC name is (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489305
Molecular FormulaC13H12F4N2O
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNc1cc(F)ccc1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H12F4N2O/c14-9-1-2-10(11(18)7-9)12(20)19-5-3-8(4-6-19)13(15,16)17/h1-3,7H,4-6,18H2
InChIKeyDPVCSPVESPBMHR-UHFFFAOYSA-N
XLogP2.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.74
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

(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489307
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(3-amino-4-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489206
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
(3-fluoro-4-pyridinyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772156
[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 115772196
(2-amino-4-fluorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313202
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 62074859
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249
(4-fluoro-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768398
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459701

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489305) is (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Nc1cc(F)ccc1C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is DPVCSPVESPBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O/c14-9-1-2-10(11(18)7-9)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 (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 288.24 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).