2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol

C15H14ClFN2O3 — CID 75875476

IUPAC2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cc(CNCC(O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C15H14ClFN2O3/c16-13-6-1-10(7-14(13)19(21)22)8-18-9-15(20)11-2-4-12(17)5-3-11/h1-7,15,18,20H,8-9H2
InChIKeyKJVPQCKKYPHWTI-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.21
Rot. Bonds6

About 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol

2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol (PubChem CID 75875476) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol
PubChem CID75875476
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol
SMILESO=[N+]([O-])c1cc(CNCC(O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C15H14ClFN2O3/c16-13-6-1-10(7-14(13)19(21)22)8-18-9-15(20)11-2-4-12(17)5-3-11/h1-7,15,18,20H,8-9H2
InChIKeyKJVPQCKKYPHWTI-UHFFFAOYSA-N
XLogP3.21
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.21
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-[(3-chloro-4-fluorophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 62538937
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
(1R)-2-[(4-fluorophenyl)methylamino]-1-phenylethanol
CID 6926807
1-(4-fluorophenyl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanol
CID 107230540
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
1-(4-chlorophenyl)-2-[(3,5-difluorophenyl)methylamino]ethanol
CID 110888261
2-[(3-chloro-4-fluorophenyl)methylamino]-1-(3,4-difluorophenyl)ethanol
CID 62538794
N-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 3319160
2-[(4-fluorophenyl)methylamino]-1-(4-propylphenyl)ethanol
CID 82316019

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol (CID 75875476) is 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol is O=[N+]([O-])c1cc(CNCC(O)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol?
The InChIKey is KJVPQCKKYPHWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c16-13-6-1-10(7-14(13)19(21)22)8-18-9-15(20)11-2-4-12(17)5-3-11/h1-7,15,18,20H,8-9H2.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol?
2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol has a molecular weight of 324.74 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 75875476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).