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

C13H14F5NO — CID 106129529

IUPAC3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
SMILESOC1CCCC(CNc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C13H14F5NO/c14-8-9(15)11(17)13(12(18)10(8)16)19-5-6-2-1-3-7(20)4-6/h6-7,19-20H,1-5H2
InChIKeyWKWBBDICJZZPMS-UHFFFAOYSA-N
MW295.25 g/mol
LogP3.35
Rot. Bonds3

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

3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol (PubChem CID 106129529) has the molecular formula C13H14F5NO and a molecular weight of 295.25 g/mol. Its IUPAC name is 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
PubChem CID106129529
Molecular FormulaC13H14F5NO
Molecular Weight295.25 g/mol
Exact Mass295.10
IUPAC Name3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol
SMILESOC1CCCC(CNc2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C13H14F5NO/c14-8-9(15)11(17)13(12(18)10(8)16)19-5-6-2-1-3-7(20)4-6/h6-7,19-20H,1-5H2
InChIKeyWKWBBDICJZZPMS-UHFFFAOYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 53.35
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

N-[(3-aminocyclohexyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 106128205
3-[(4-amino-2,6-difluoroanilino)methyl]cyclohexan-1-ol
CID 106119943
3-[[4-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 106129728
3-[(naphthalen-2-ylamino)methyl]cyclohexan-1-ol
CID 106136822
3-[[(2,3-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699998
3-amino-2,4-difluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119335
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
3-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106129708
3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]cyclohexan-1-ol
CID 106132527
3-[(1,2,4-benzotriazin-3-ylamino)methyl]cyclohexan-1-ol
CID 106129278
5-amino-3-bromo-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119387
5-amino-3-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119384

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol (CID 106129529) is 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol is OC1CCCC(CNc2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
The InChIKey is WKWBBDICJZZPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5NO/c14-8-9(15)11(17)13(12(18)10(8)16)19-5-6-2-1-3-7(20)4-6/h6-7,19-20H,1-5H2.
What are the key properties of 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol?
3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol has a molecular weight of 295.25 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4,5,6-pentafluoroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 106129529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).