1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene

C14H11ClFNO2 — CID 55162414

IUPAC1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2ccccc2)c(F)c1
InChIInChI=1S/C14H11ClFNO2/c15-13(10-4-2-1-3-5-10)8-11-6-7-12(17(18)19)9-14(11)16/h1-7,9,13H,8H2
InChIKeyMWAMSYMSNUBGMT-UHFFFAOYSA-N
MW279.70 g/mol
LogP4.26
Rot. Bonds4

About 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene

1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene (PubChem CID 55162414) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene
PubChem CID55162414
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC(Cl)c2ccccc2)c(F)c1
InChIInChI=1S/C14H11ClFNO2/c15-13(10-4-2-1-3-5-10)8-11-6-7-12(17(18)19)9-14(11)16/h1-7,9,13H,8H2
InChIKeyMWAMSYMSNUBGMT-UHFFFAOYSA-N
XLogP4.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
2-(2-iodo-4-nitrophenyl)-1-phenylethanamine
CID 66092891
4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene
CID 104846331
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
2-fluoro-N-(2-methoxy-1-phenylethyl)-4-nitroaniline
CID 103703534
2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 70847669
N-(2-fluoro-5-nitrophenyl)-3,3-diphenylpropanamide
CID 4043303
(2R)-2-amino-2-(2-fluoro-4-nitrophenyl)ethanol
CID 66514219
1-(3-chloro-3-phenylpropyl)-2-fluoro-3-nitrobenzene
CID 107350532

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene (CID 55162414) is 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene is O=[N+]([O-])c1ccc(CC(Cl)c2ccccc2)c(F)c1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene?
The InChIKey is MWAMSYMSNUBGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-13(10-4-2-1-3-5-10)8-11-6-7-12(17(18)19)9-14(11)16/h1-7,9,13H,8H2.
What are the key properties of 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene?
1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene has a molecular weight of 279.70 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 55162414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).