1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol

C14H18ClFN2O3 — CID 66078193

IUPAC1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClFN2O3/c1-9-3-2-4-14(19,7-9)8-17-12-6-11(16)10(15)5-13(12)18(20)21/h5-6,9,17,19H,2-4,7-8H2,1H3
InChIKeyQMDNSOUHKNMCFH-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.74
Rot. Bonds4

About 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol

1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol (PubChem CID 66078193) 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]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
PubChem CID66078193
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18ClFN2O3/c1-9-3-2-4-14(19,7-9)8-17-12-6-11(16)10(15)5-13(12)18(20)21/h5-6,9,17,19H,2-4,7-8H2,1H3
InChIKeyQMDNSOUHKNMCFH-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-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
1-[(2-amino-4-chloro-5-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66076891
1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 62897429
3-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 51102010
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66102419
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66095960
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
[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
3-chloro-4-fluoro-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzenesulfonamide
CID 65121305

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol (CID 66078193) is 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNc2cc(F)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The InChIKey is QMDNSOUHKNMCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-9-3-2-4-14(19,7-9)8-17-12-6-11(16)10(15)5-13(12)18(20)21/h5-6,9,17,19H,2-4,7-8H2,1H3.
What are the key properties of 1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol 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)methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 66078193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).