3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

C14H18F2N2O3 — CID 106123996

IUPAC3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CNCC2CCCC(O)C2)c(F)cc1F
InChIInChI=1S/C14H18F2N2O3/c15-12-6-13(16)14(18(20)21)5-10(12)8-17-7-9-2-1-3-11(19)4-9/h5-6,9,11,17,19H,1-4,7-8H2
InChIKeyKYRMRIQIFQXTKY-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.51
Rot. Bonds5

About 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 106123996) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
PubChem CID106123996
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CNCC2CCCC(O)C2)c(F)cc1F
InChIInChI=1S/C14H18F2N2O3/c15-12-6-13(16)14(18(20)21)5-10(12)8-17-7-9-2-1-3-11(19)4-9/h5-6,9,11,17,19H,1-4,7-8H2
InChIKeyKYRMRIQIFQXTKY-UHFFFAOYSA-N
XLogP2.51
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.51
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

N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417282
3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699895
3-[[(2-fluoro-3-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 106129534
3-[[(2-fluoro-5-methylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 113243257
2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62360508
3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 107095590
3-[[(2,3-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699998
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
3-[[(2-chloro-3-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 114147754
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699917

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (CID 106123996) is 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(CNCC2CCCC(O)C2)c(F)cc1F.
What is the InChIKey of 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is KYRMRIQIFQXTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c15-12-6-13(16)14(18(20)21)5-10(12)8-17-7-9-2-1-3-11(19)4-9/h5-6,9,11,17,19H,1-4,7-8H2.
What are the key properties of 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 300.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106123996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).