3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol

C14H16F5NO — CID 65118143

IUPAC3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C14H16F5NO/c1-7-3-2-4-14(21,5-7)6-20-13-11(18)9(16)8(15)10(17)12(13)19/h7,20-21H,2-6H2,1H3
InChIKeyGFRMHXSXNSQZJA-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.74
Rot. Bonds3

About 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol

3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol (PubChem CID 65118143) has the molecular formula C14H16F5NO and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
PubChem CID65118143
Molecular FormulaC14H16F5NO
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C14H16F5NO/c1-7-3-2-4-14(21,5-7)6-20-13-11(18)9(16)8(15)10(17)12(13)19/h7,20-21H,2-6H2,1H3
InChIKeyGFRMHXSXNSQZJA-UHFFFAOYSA-N
XLogP3.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(6-amino-2,3-difluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116653
4-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
CID 65118223
1-[[(5-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
CID 65118138
1-[(4-amino-2-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116936
1-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]cycloheptan-1-ol
CID 65120782
3-methyl-1-[(3,3,3-trifluoropropylamino)methyl]cyclohexan-1-ol
CID 65121175
1-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3-methylcyclohexan-1-ol
CID 63962757
1-[[(5-bromo-3-fluoro-2-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
CID 104924128
1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66076891
2-fluoro-6-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzonitrile
CID 78916128
N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]acetamide
CID 36689616
(1-hydroxy-3-methylcyclohexyl)methylurea
CID 63374230

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol (CID 65118143) is 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol is CC1CCCC(O)(CNc2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
The InChIKey is GFRMHXSXNSQZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5NO/c1-7-3-2-4-14(21,5-7)6-20-13-11(18)9(16)8(15)10(17)12(13)19/h7,20-21H,2-6H2,1H3.
What are the key properties of 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol has a molecular weight of 309.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 65118143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).