5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine

C15H23F5N2 — CID 174004294

IUPAC5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine
SMILESC/C=C(\N=C/C(=C\C)C(F)(F)F)NCCC(C)CC(C)(F)F
InChIInChI=1S/C15H23F5N2/c1-5-12(15(18,19)20)10-22-13(6-2)21-8-7-11(3)9-14(4,16)17/h5-6,10-11,21H,7-9H2,1-4H3/b12-5+,13-6-,22-10?
InChIKeyNMGADMSJDAPDNC-KNWUCAPQSA-N
MW326.35 g/mol
LogP5.09
Rot. Bonds8

About 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine

5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine (PubChem CID 174004294) has the molecular formula C15H23F5N2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine.

Molecular Properties

Compound Name5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine
PubChem CID174004294
Molecular FormulaC15H23F5N2
Molecular Weight326.35 g/mol
Exact Mass326.18
IUPAC Name5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine
SMILESC/C=C(\N=C/C(=C\C)C(F)(F)F)NCCC(C)CC(C)(F)F
InChIInChI=1S/C15H23F5N2/c1-5-12(15(18,19)20)10-22-13(6-2)21-8-7-11(3)9-14(4,16)17/h5-6,10-11,21H,7-9H2,1-4H3/b12-5+,13-6-,22-10?
InChIKeyNMGADMSJDAPDNC-KNWUCAPQSA-N
XLogP5.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 55.09
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

(E)-N-prop-1-en-2-yl-2-(trifluoromethyl)but-2-en-1-imine
CID 142285293
(Z)-6-propyl-7-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]non-7-en-4-one
CID 176969437
3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
CID 122011161
(2S)-5,5-difluoro-3-methyl-2-[[[(E)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]amino]methyl]piperidine-1-carbaldehyde
CID 174004323
4-hydroxy-N-(3,5,7,7,8,8,9,9-octamethyl-5-sulfanyldecyl)butanamide
CID 142253261
(2Z,4E)-1,1,1-trifluoro-4-(trifluoromethyl)hexa-2,4-dien-2-ol
CID 134221847
2,2-dimethyl-N-[3,5,5-trimethyl-6-(2-methylpropanoylamino)hexyl]propanamide
CID 126746351
[2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate
CID 174660147
4,4-dimethyl-N-(3-methylbutyl)pentanamide
CID 135139773
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
(E)-3,3,3-trifluoro-2-(propan-2-yliminomethyl)prop-1-en-1-amine
CID 176692296
3,3,3-trifluoro-2-methyl-2-(2-methylpropylamino)propan-1-ol
CID 106523433

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine?
The IUPAC name of 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine (CID 174004294) is 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine.
What is the SMILES notation for 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine?
The canonical SMILES for 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine is C/C=C(\N=C/C(=C\C)C(F)(F)F)NCCC(C)CC(C)(F)F.
What is the InChIKey of 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine?
The InChIKey is NMGADMSJDAPDNC-KNWUCAPQSA-N. The full InChI is InChI=1S/C15H23F5N2/c1-5-12(15(18,19)20)10-22-13(6-2)21-8-7-11(3)9-14(4,16)17/h5-6,10-11,21H,7-9H2,1-4H3/b12-5+,13-6-,22-10?.
What are the key properties of 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine?
5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine has a molecular weight of 326.35 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-methyl-N-[(Z)-1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]prop-1-enyl]hexan-1-amine is sourced from PubChem (CID 174004294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).