[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol

C14H18F2N2O3 — CID 62531973

IUPAC[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2c([N+](=O)[O-])ccc(F)c2F)C1
InChIInChI=1S/C14H18F2N2O3/c1-9-3-2-6-14(7-9,8-19)17-13-11(18(20)21)5-4-10(15)12(13)16/h4-5,9,17,19H,2-3,6-8H2,1H3
InChIKeyJEOBUUDFJWPBEN-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.23
Rot. Bonds4

About [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol

[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol (PubChem CID 62531973) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol
PubChem CID62531973
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol
SMILESCC1CCCC(CO)(Nc2c([N+](=O)[O-])ccc(F)c2F)C1
InChIInChI=1S/C14H18F2N2O3/c1-9-3-2-6-14(7-9,8-19)17-13-11(18(20)21)5-4-10(15)12(13)16/h4-5,9,17,19H,2-3,6-8H2,1H3
InChIKeyJEOBUUDFJWPBEN-UHFFFAOYSA-N
XLogP3.23
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
CID 104713642
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
[3-methyl-1-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 79176592
2-(2,3-difluoro-6-nitroanilino)-1-methylcyclopentane-1-carboxylic acid
CID 82763682
[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 62526364
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
CID 107111129
[3-methyl-1-[(3-nitrophenyl)methylamino]cyclohexyl]methanol
CID 62553332
[3-methyl-1-[(3,4,5-trifluorophenyl)methylamino]cyclohexyl]methanol
CID 63051065
[1-(2-amino-6-chloroanilino)-3-methylcyclohexyl]methanol
CID 62551812
4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]-3-nitrobenzamide
CID 62517569
[1-(2,6-difluoro-4-nitroanilino)cyclobutyl]methanol
CID 103828751
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol?
The IUPAC name of [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol (CID 62531973) is [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol?
The canonical SMILES for [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol is CC1CCCC(CO)(Nc2c([N+](=O)[O-])ccc(F)c2F)C1.
What is the InChIKey of [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol?
The InChIKey is JEOBUUDFJWPBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-9-3-2-6-14(7-9,8-19)17-13-11(18(20)21)5-4-10(15)12(13)16/h4-5,9,17,19H,2-3,6-8H2,1H3.
What are the key properties of [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol?
[1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol has a molecular weight of 300.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-difluoro-6-nitroanilino)-3-methylcyclohexyl]methanol is sourced from PubChem (CID 62531973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).