3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol

C13H17FN2O3 — CID 103703444

IUPAC3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCCC(O)C2)c(F)c1
InChIInChI=1S/C13H17FN2O3/c14-12-7-10(16(18)19)4-5-13(12)15-8-9-2-1-3-11(17)6-9/h4-5,7,9,11,15,17H,1-3,6,8H2
InChIKeyJFJNUJGOWSELDA-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.70
Rot. Bonds4

About 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol

3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol (PubChem CID 103703444) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
PubChem CID103703444
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCCC(O)C2)c(F)c1
InChIInChI=1S/C13H17FN2O3/c14-12-7-10(16(18)19)4-5-13(12)15-8-9-2-1-3-11(17)6-9/h4-5,7,9,11,15,17H,1-3,6,8H2
InChIKeyJFJNUJGOWSELDA-UHFFFAOYSA-N
XLogP2.70
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.70
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

2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 114147342
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
2-[[(1R,3S)-3-[(2-fluoro-4-nitroanilino)methyl]cyclopentyl]amino]-1-pyrrolidin-1-ylethanone
CID 143086680
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
3-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]cyclopentan-1-ol
CID 103269807
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106123996

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The IUPAC name of 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol (CID 103703444) is 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol is O=[N+]([O-])c1ccc(NCC2CCCC(O)C2)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
The InChIKey is JFJNUJGOWSELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-12-7-10(16(18)19)4-5-13(12)15-8-9-2-1-3-11(17)6-9/h4-5,7,9,11,15,17H,1-3,6,8H2.
What are the key properties of 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol?
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol has a molecular weight of 268.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 103703444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).