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

C14H18FIN2O3 — CID 66102419

IUPAC1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cc(F)c(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18FIN2O3/c1-9-2-4-14(19,5-3-9)8-17-12-6-10(15)11(16)7-13(12)18(20)21/h6-7,9,17,19H,2-5,8H2,1H3
InChIKeyPRQOJQYYTKNBHW-UHFFFAOYSA-N
MW408.21 g/mol
LogP3.69
Rot. Bonds4

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

1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol (PubChem CID 66102419) has the molecular formula C14H18FIN2O3 and a molecular weight of 408.21 g/mol. Its IUPAC name is 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
PubChem CID66102419
Molecular FormulaC14H18FIN2O3
Molecular Weight408.21 g/mol
Exact Mass408.03
IUPAC Name1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2cc(F)c(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18FIN2O3/c1-9-2-4-14(19,5-3-9)8-17-12-6-10(15)11(16)7-13(12)18(20)21/h6-7,9,17,19H,2-5,8H2,1H3
InChIKeyPRQOJQYYTKNBHW-UHFFFAOYSA-N
XLogP3.69
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-iodo-4-nitroanilino)methyl]-4-methylcyclohexan-1-ol
CID 66095958
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol (CID 66102419) is 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2cc(F)c(I)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
The InChIKey is PRQOJQYYTKNBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FIN2O3/c1-9-2-4-14(19,5-3-9)8-17-12-6-10(15)11(16)7-13(12)18(20)21/h6-7,9,17,19H,2-5,8H2,1H3.
What are the key properties of 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol?
1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol has a molecular weight of 408.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 66102419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).