2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol

C12H15FN2O3 — CID 114749635

IUPAC2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1c(F)cccc1NCC1(CCO)CC1
InChIInChI=1S/C12H15FN2O3/c13-9-2-1-3-10(11(9)15(17)18)14-8-12(4-5-12)6-7-16/h1-3,14,16H,4-8H2
InChIKeyCKLUCROLYYHNAL-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.31
Rot. Bonds6

About 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol

2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol (PubChem CID 114749635) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
PubChem CID114749635
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1c(F)cccc1NCC1(CCO)CC1
InChIInChI=1S/C12H15FN2O3/c13-9-2-1-3-10(11(9)15(17)18)14-8-12(4-5-12)6-7-16/h1-3,14,16H,4-8H2
InChIKeyCKLUCROLYYHNAL-UHFFFAOYSA-N
XLogP2.31
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.31
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-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
CID 114759529
1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115669115
2-[1-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757084
2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
CID 104952979
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291
N-ethyl-2-(3-fluoro-2-nitroanilino)acetamide
CID 60788724
3-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 66005060
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
N,3-difluoro-2-nitroaniline
CID 87619715
[1-[(2-amino-3-fluoroanilino)methyl]cyclopropyl]methanol
CID 115454133
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
2-(3-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 60789586

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol (CID 114749635) is 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol is O=[N+]([O-])c1c(F)cccc1NCC1(CCO)CC1.
What is the InChIKey of 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
The InChIKey is CKLUCROLYYHNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-9-2-1-3-10(11(9)15(17)18)14-8-12(4-5-12)6-7-16/h1-3,14,16H,4-8H2.
What are the key properties of 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol?
2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol has a molecular weight of 254.26 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluoro-2-nitroanilino)methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114749635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).