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

C14H18ClFN2O3 — CID 66077597

IUPAC[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18ClFN2O3/c1-9-2-4-14(8-19,5-3-9)17-12-7-11(16)10(15)6-13(12)18(20)21/h6-7,9,17,19H,2-5,8H2,1H3
InChIKeyPNOWCEMOVLQIDC-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.74
Rot. Bonds4

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

[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol (PubChem CID 66077597) 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)-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol
PubChem CID66077597
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18ClFN2O3/c1-9-2-4-14(8-19,5-3-9)17-12-7-11(16)10(15)6-13(12)18(20)21/h6-7,9,17,19H,2-5,8H2,1H3
InChIKeyPNOWCEMOVLQIDC-UHFFFAOYSA-N
XLogP3.74
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-(2-fluoro-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 62526018
[4-methyl-1-(2-methyl-3-nitroanilino)cyclohexyl]methanol
CID 63077609
[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 106749254
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79556482
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol?
The IUPAC name of [1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol (CID 66077597) is [1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol is CC1CCC(CO)(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol?
The InChIKey is PNOWCEMOVLQIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-9-2-4-14(8-19,5-3-9)17-12-7-11(16)10(15)6-13(12)18(20)21/h6-7,9,17,19H,2-5,8H2,1H3.
What are the key properties of [1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol?
[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol has a molecular weight of 316.76 g/mol, XLogP of 3.74, 4 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)-4-methylcyclohexyl]methanol is sourced from PubChem (CID 66077597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).