4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid

C16H18F3NO2 — CID 13044053

IUPAC4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C/N=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)14-3-1-2-12(8-14)10-20-9-11-4-6-13(7-5-11)15(21)22/h1-3,8,10-11,13H,4-7,9H2,(H,21,22)/b20-10+
InChIKeyDMVZTAOIYHQVOS-KEBDBYFISA-N
MW313.32 g/mol
LogP4.02
Rot. Bonds4

About 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 13044053) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID13044053
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C/N=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)14-3-1-2-12(8-14)10-20-9-11-4-6-13(7-5-11)15(21)22/h1-3,8,10-11,13H,4-7,9H2,(H,21,22)/b20-10+
InChIKeyDMVZTAOIYHQVOS-KEBDBYFISA-N
XLogP4.02
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.02
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-[1-[(Benzylideneamino)methyl]cyclohexyl]acetic acid
CID 76318947
2-[1-[[(4-Fluorophenyl)methylideneamino]methyl]cyclohexyl]acetic acid
CID 76322591
2-[2-[4-[4-(Trifluoromethyl)phenyl]butylimino]cyclohexyl]acetic acid
CID 69347086
3-(3-Methanehydrazonoylphenyl)-5-(4-phenylphenyl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 70097697
2-(Benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid
CID 87213907
2-(Benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
CID 87214108
(2R)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
CID 87214109
(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
CID 87214110
2-(Benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid
CID 129057255
7-[2-Fluoro-5-[1-(methylideneamino)propan-2-yl]phenyl]heptanoic acid
CID 143471703
2-[6-(4-Fluoro-3-methylphenyl)-4-phenyl-2,3-dihydropyridin-3-yl]acetic acid
CID 145587886
3-[(4R)-7-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-3,4-dihydro-2H-azepin-4-yl]propanoic acid
CID 145587968

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid (CID 13044053) is 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C/N=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DMVZTAOIYHQVOS-KEBDBYFISA-N. The full InChI is InChI=1S/C16H18F3NO2/c17-16(18,19)14-3-1-2-12(8-14)10-20-9-11-4-6-13(7-5-11)15(21)22/h1-3,8,10-11,13H,4-7,9H2,(H,21,22)/b20-10+.
What are the key properties of 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 13044053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).