3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine

C23H27F3N2 — CID 134189121

IUPAC3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine
SMILESC=C(N)C(/C(=N\C)c1ccc(Cc2c(C)c(C)cc(F)c2F)cc1F)C(C)C
InChIInChI=1S/C23H27F3N2/c1-12(2)21(15(5)27)23(28-6)17-8-7-16(11-19(17)24)10-18-14(4)13(3)9-20(25)22(18)26/h7-9,11-12,21H,5,10,27H2,1-4,6H3/b28-23-
InChIKeyXIJZQPWRDBJUFT-NFFVHWSESA-N
MW388.48 g/mol
LogP5.48
Rot. Bonds6

About 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine

3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine (PubChem CID 134189121) has the molecular formula C23H27F3N2 and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine.

Molecular Properties

Compound Name3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine
PubChem CID134189121
Molecular FormulaC23H27F3N2
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine
SMILESC=C(N)C(/C(=N\C)c1ccc(Cc2c(C)c(C)cc(F)c2F)cc1F)C(C)C
InChIInChI=1S/C23H27F3N2/c1-12(2)21(15(5)27)23(28-6)17-8-7-16(11-19(17)24)10-18-14(4)13(3)9-20(25)22(18)26/h7-9,11-12,21H,5,10,27H2,1-4,6H3/b28-23-
InChIKeyXIJZQPWRDBJUFT-NFFVHWSESA-N
XLogP5.48
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.48
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

4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]cyclohexa-1,5-dien-1-amine
CID 69592268
3-[4-(3,3-difluoroheptyl)-3-methylphenyl]-5-[2-(2,2,2-trifluoroethyl)phenyl]-2H-pyrrole
CID 71017365
5-[2-[2-[5-ethynyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]ethyl]-3-fluorophenyl]-3,4-dihydro-2H-pyrrole
CID 89167643
1-(2-ethyl-5-fluorophenyl)-N-[2-[3-methyl-4-(2-methylphenyl)phenyl]prop-2-enyl]ethanimine
CID 89191325
(3Z)-3-[(Z)-but-2-enylidene]-4-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-6-(2-fluorophenyl)-2-methylidenepyridine
CID 89520562
N-[(1R)-1-cyclobutylethyl]-5-[[2-(2-fluoro-5-methylphenyl)-4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-3-amine
CID 90238215
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CID 117775096
5-[2-(C,N-dimethylcarbonimidoyl)-5-fluorophenyl]hexan-1-amine
CID 123434542
6,7-Dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline
CID 123744139
8-ethyl-4-[(3-fluorophenyl)methyl]-3-methyl-4,5-dihydro-3H-2-benzazepine
CID 123862626
5-[5-ethyl-6-[[(3E)-3-ethylidenehept-5-en-2-ylidene]amino]-3-(3-fluoro-2-methylphenyl)cyclohexa-1,5-dien-1-yl]pentan-1-amine
CID 124026297
(4Z,6E)-N-[(E)-2-[4-(5-fluoro-2-methylphenyl)-2-(methyliminomethyl)phenyl]ethenyl]octa-4,6-dien-3-imine
CID 129170100

Frequently Asked Questions

What is the IUPAC name of 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine?
The IUPAC name of 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine (CID 134189121) is 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine.
What is the SMILES notation for 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine?
The canonical SMILES for 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine is C=C(N)C(/C(=N\C)c1ccc(Cc2c(C)c(C)cc(F)c2F)cc1F)C(C)C.
What is the InChIKey of 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine?
The InChIKey is XIJZQPWRDBJUFT-NFFVHWSESA-N. The full InChI is InChI=1S/C23H27F3N2/c1-12(2)21(15(5)27)23(28-6)17-8-7-16(11-19(17)24)10-18-14(4)13(3)9-20(25)22(18)26/h7-9,11-12,21H,5,10,27H2,1-4,6H3/b28-23-.
What are the key properties of 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine?
3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine has a molecular weight of 388.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[4-[(2,3-difluoro-5,6-dimethylphenyl)methyl]-2-fluorophenyl]-N-methylcarbonimidoyl]-4-methylpent-1-en-2-amine is sourced from PubChem (CID 134189121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).