N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine

C12H18F2N2 — CID 154643434

IUPACN-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine
SMILESC/C=N/C1=C(CCCC)CNC(C(F)F)=C1
InChIInChI=1S/C12H18F2N2/c1-3-5-6-9-8-16-11(12(13)14)7-10(9)15-4-2/h4,7,12,16H,3,5-6,8H2,1-2H3/b15-4+
InChIKeyTWOULOCKQWZHLT-SYZQJQIISA-N
MW228.29 g/mol
LogP3.27
Rot. Bonds5

About N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine

N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine (PubChem CID 154643434) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine.

Molecular Properties

Compound NameN-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine
PubChem CID154643434
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC NameN-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine
SMILESC/C=N/C1=C(CCCC)CNC(C(F)F)=C1
InChIInChI=1S/C12H18F2N2/c1-3-5-6-9-8-16-11(12(13)14)7-10(9)15-4-2/h4,7,12,16H,3,5-6,8H2,1-2H3/b15-4+
InChIKeyTWOULOCKQWZHLT-SYZQJQIISA-N
XLogP3.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[2,3-d]azepine
CID 69023965
(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine
CID 130321334
(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine
CID 130321549
(3E)-5,5-difluoro-4-methylhepta-1,3-diene;(2E)-N-methyl-4,5-dimethylidene-1-methyliminoocta-2,7-dien-3-amine;N-propan-2-ylcyclohexanamine
CID 144055247
(2E,4Z)-6-fluoro-1-N-methyl-5-(methylideneamino)-2-propylhepta-2,4-diene-1,6-diamine
CID 156395033
(2E)-2-ethylidene-1-N-methyl-3-N-[(Z)-3-[[(Z)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-(propylideneamino)prop-2-enyl]amino]prop-1-enyl]-3-(trifluoromethyl)pent-4-ene-1,3-diamine
CID 156578570
N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine
CID 167055985
(E)-N-[(1E,3E)-1-(3,3-difluorobutan-2-ylideneamino)hepta-1,3-dien-2-yl]-2-[(Z)-prop-1-enyl]imino-3-propylhex-3-en-1-amine
CID 169205430
(1E,3E)-1-(ethylideneamino)-2-methyl-N-(2,2,2-trifluoroethyl)hexa-1,3-dien-3-amine
CID 173699246
(5E)-N-methyl-8-propyl-7-(trifluoromethyl)-3,4-dihydroazocin-5-amine
CID 173941023
(4Z)-4-[2-(difluoromethyl)prop-2-enylidene]-2-ethyl-N-propan-2-yl-3H-pyridin-3-amine
CID 175612118
(4Z)-5-N-butyl-3-N-[(1Z,3E)-2-[(3E)-4-(ethylideneamino)-4-fluorobuta-1,3-dien-2-yl]-4-(trifluoromethyl)hexa-1,3,5-trienyl]-5-N-methyl-4-[(3Z,5Z)-4-methylocta-3,5-dienyl]hepta-1,2,4,6-tetraene-3,5-diamine
CID 176539760

Frequently Asked Questions

What is the IUPAC name of N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine?
The IUPAC name of N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine (CID 154643434) is N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine.
What is the SMILES notation for N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine?
The canonical SMILES for N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine is C/C=N/C1=C(CCCC)CNC(C(F)F)=C1.
What is the InChIKey of N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine?
The InChIKey is TWOULOCKQWZHLT-SYZQJQIISA-N. The full InChI is InChI=1S/C12H18F2N2/c1-3-5-6-9-8-16-11(12(13)14)7-10(9)15-4-2/h4,7,12,16H,3,5-6,8H2,1-2H3/b15-4+.
What are the key properties of N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine?
N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine has a molecular weight of 228.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine is sourced from PubChem (CID 154643434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).