1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile

C12H13F3N2O — CID 115772198

IUPAC1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCC1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)9-2-6-17(7-3-9)10(18)11(8-16)4-1-5-11/h2H,1,3-7H2
InChIKeySEJDHSCJICRXHS-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.40
Rot. Bonds1

About 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 115772198) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
PubChem CID115772198
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCC1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)9-2-6-17(7-3-9)10(18)11(8-16)4-1-5-11/h2H,1,3-7H2
InChIKeySEJDHSCJICRXHS-UHFFFAOYSA-N
XLogP2.40
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
CID 134370450
1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 176830200
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 177162161
[1-(aminomethyl)cyclobutyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113591629
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 113591657
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile
CID 114489948
2-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489949
2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489950
2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 114489953
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentane-1-carbonitrile
CID 115772153
3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
CID 115772217
1-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carbonitrile
CID 132970380

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile (CID 115772198) is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile is N#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is SEJDHSCJICRXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)9-2-6-17(7-3-9)10(18)11(8-16)4-1-5-11/h2H,1,3-7H2.
What are the key properties of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115772198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).