N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine

C14H19F2N — CID 167030751

IUPACN-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine
SMILESC=C(/N=C(\C)C(C)(F)F)C1=CC=C(CC)CC1
InChIInChI=1S/C14H19F2N/c1-5-12-6-8-13(9-7-12)10(2)17-11(3)14(4,15)16/h6,8H,2,5,7,9H2,1,3-4H3/b17-11+
InChIKeyFIBMZAUZKBXKLG-GZTJUZNOSA-N
MW239.31 g/mol
LogP4.67
Rot. Bonds4

About N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine

N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine (PubChem CID 167030751) has the molecular formula C14H19F2N and a molecular weight of 239.31 g/mol. Its IUPAC name is N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine.

Molecular Properties

Compound NameN-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine
PubChem CID167030751
Molecular FormulaC14H19F2N
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC NameN-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine
SMILESC=C(/N=C(\C)C(C)(F)F)C1=CC=C(CC)CC1
InChIInChI=1S/C14H19F2N/c1-5-12-6-8-13(9-7-12)10(2)17-11(3)14(4,15)16/h6,8H,2,5,7,9H2,1,3-4H3/b17-11+
InChIKeyFIBMZAUZKBXKLG-GZTJUZNOSA-N
XLogP4.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6E)-4-tert-butyl-2-(difluoromethyl)-6-ethylidene-3-methyl-5-methylidenepyridine
CID 117618622
(6E)-2-(difluoromethyl)-6-ethylidene-3,4-dimethyl-5-methylidenepyridine
CID 117618725
N-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-imine
CID 123691887
N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine
CID 134342924
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-carbazole
CID 150901028
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345353
N-[(2E,4E,6E)-1,1,1-trifluoro-2,3,6-trimethyldeca-2,4,6-trien-5-yl]hexan-2-imine
CID 153345678
N-[(2E,4E,6E)-6-methyl-3-(trifluoromethyl)deca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345807
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]hexan-2-imine
CID 153346196
N-[(2Z)-4-(trifluoromethyl)penta-2,4-dien-2-yl]pentan-2-imine
CID 168972577
2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-3H-indole
CID 178040050
ethane;(6E)-2-methyl-5-methylidene-6-(2-methylprop-2-enylidene)-3,4-dihydropyridine
CID 143256636

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine?
The IUPAC name of N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine (CID 167030751) is N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine.
What is the SMILES notation for N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine?
The canonical SMILES for N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine is C=C(/N=C(\C)C(C)(F)F)C1=CC=C(CC)CC1.
What is the InChIKey of N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine?
The InChIKey is FIBMZAUZKBXKLG-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H19F2N/c1-5-12-6-8-13(9-7-12)10(2)17-11(3)14(4,15)16/h6,8H,2,5,7,9H2,1,3-4H3/b17-11+.
What are the key properties of N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine?
N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine has a molecular weight of 239.31 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylcyclohexa-1,3-dien-1-yl)ethenyl]-3,3-difluorobutan-2-imine is sourced from PubChem (CID 167030751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).