[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol

C14H18ClFN2O3 — CID 103967307

IUPAC[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1(CO)CCCCC1
InChIInChI=1S/C14H18ClFN2O3/c15-10-6-13(18(20)21)12(7-11(10)16)17-8-14(9-19)4-2-1-3-5-14/h6-7,17,19H,1-5,8-9H2
InChIKeyGTYSLGYIOIZPJV-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.74
Rot. Bonds5

About [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol

[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol (PubChem CID 103967307) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
PubChem CID103967307
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1(CO)CCCCC1
InChIInChI=1S/C14H18ClFN2O3/c15-10-6-13(18(20)21)12(7-11(10)16)17-8-14(9-19)4-2-1-3-5-14/h6-7,17,19H,1-5,8-9H2
InChIKeyGTYSLGYIOIZPJV-UHFFFAOYSA-N
XLogP3.74
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.74
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

1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
[1-[(2-amino-4-chloro-5-fluoroanilino)methyl]cyclopentyl]methanol
CID 115358093
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol
CID 66077597
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol?
The IUPAC name of [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol (CID 103967307) is [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol is O=[N+]([O-])c1cc(Cl)c(F)cc1NCC1(CO)CCCCC1.
What is the InChIKey of [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol?
The InChIKey is GTYSLGYIOIZPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c15-10-6-13(18(20)21)12(7-11(10)16)17-8-14(9-19)4-2-1-3-5-14/h6-7,17,19H,1-5,8-9H2.
What are the key properties of [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol?
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol has a molecular weight of 316.76 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol is sourced from PubChem (CID 103967307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).