[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol

C14H16F3NO — CID 172586709

IUPAC[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol
SMILESC/C=C(\N=C(/C)c1ccc(CO)cc1C)C(F)(F)F
InChIInChI=1S/C14H16F3NO/c1-4-13(14(15,16)17)18-10(3)12-6-5-11(8-19)7-9(12)2/h4-7,19H,8H2,1-3H3/b13-4-,18-10+
InChIKeyGSVOZSQTEFNPJQ-GXNAEANISA-N
MW271.28 g/mol
LogP3.76
Rot. Bonds3

About [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol

[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol (PubChem CID 172586709) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol.

Molecular Properties

Compound Name[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol
PubChem CID172586709
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol
SMILESC/C=C(\N=C(/C)c1ccc(CO)cc1C)C(F)(F)F
InChIInChI=1S/C14H16F3NO/c1-4-13(14(15,16)17)18-10(3)12-6-5-11(8-19)7-9(12)2/h4-7,19H,8H2,1-3H3/b13-4-,18-10+
InChIKeyGSVOZSQTEFNPJQ-GXNAEANISA-N
XLogP3.76
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.76
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-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-chlorophenyl]methanol
CID 172586568
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
ethane;1-[4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]ethanol;propane
CID 172585991
butane;(E)-4,4-difluoro-3-methylpent-2-ene;2,3-dimethylpentane;(3-methyl-4-prop-1-en-2-ylphenyl)methanol
CID 172585668
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
CID 56987862
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanimine
CID 130239193
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene
CID 130284566
1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine
CID 89097762
[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine
CID 172585781
N-[3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-enyl]acetamide
CID 169465372

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol?
The IUPAC name of [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol (CID 172586709) is [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol.
What is the SMILES notation for [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol?
The canonical SMILES for [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol is C/C=C(\N=C(/C)c1ccc(CO)cc1C)C(F)(F)F.
What is the InChIKey of [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol?
The InChIKey is GSVOZSQTEFNPJQ-GXNAEANISA-N. The full InChI is InChI=1S/C14H16F3NO/c1-4-13(14(15,16)17)18-10(3)12-6-5-11(8-19)7-9(12)2/h4-7,19H,8H2,1-3H3/b13-4-,18-10+.
What are the key properties of [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol?
[3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol has a molecular weight of 271.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[C-methyl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]phenyl]methanol is sourced from PubChem (CID 172586709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).