[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol

C15H14F2N2O3 — CID 133434958

IUPAC[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
SMILESO=[N+]([O-])c1cc(F)c(NCCc2ccc(CO)cc2)c(F)c1
InChIInChI=1S/C15H14F2N2O3/c16-13-7-12(19(21)22)8-14(17)15(13)18-6-5-10-1-3-11(9-20)4-2-10/h1-4,7-8,18,20H,5-6,9H2
InChIKeyJPEWNCHSEAIAFU-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.02
Rot. Bonds6

About [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol

[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol (PubChem CID 133434958) has the molecular formula C15H14F2N2O3 and a molecular weight of 308.28 g/mol. Its IUPAC name is [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
PubChem CID133434958
Molecular FormulaC15H14F2N2O3
Molecular Weight308.28 g/mol
Exact Mass308.10
IUPAC Name[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol
SMILESO=[N+]([O-])c1cc(F)c(NCCc2ccc(CO)cc2)c(F)c1
InChIInChI=1S/C15H14F2N2O3/c16-13-7-12(19(21)22)8-14(17)15(13)18-6-5-10-1-3-11(9-20)4-2-10/h1-4,7-8,18,20H,5-6,9H2
InChIKeyJPEWNCHSEAIAFU-UHFFFAOYSA-N
XLogP3.02
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.02
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

[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 103828468
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
N-[2-(4-chlorophenyl)ethyl]-3-hydrazinyl-5-nitroaniline
CID 80899206
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-4-nitroaniline
CID 62301494
[4-(2-nitroethyl)phenyl]methanol
CID 58219289

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol?
The IUPAC name of [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol (CID 133434958) is [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol.
What is the SMILES notation for [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol?
The canonical SMILES for [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol is O=[N+]([O-])c1cc(F)c(NCCc2ccc(CO)cc2)c(F)c1.
What is the InChIKey of [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol?
The InChIKey is JPEWNCHSEAIAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O3/c16-13-7-12(19(21)22)8-14(17)15(13)18-6-5-10-1-3-11(9-20)4-2-10/h1-4,7-8,18,20H,5-6,9H2.
What are the key properties of [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol?
[4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol has a molecular weight of 308.28 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-difluoro-4-nitroanilino)ethyl]phenyl]methanol is sourced from PubChem (CID 133434958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).