5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile

C14H9ClFN3O2 — CID 62316794

IUPAC5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2cc([N+](=O)[O-])ccc2Cl)ccc1F
InChIInChI=1S/C14H9ClFN3O2/c15-13-3-2-12(19(20)21)6-10(13)8-18-11-1-4-14(16)9(5-11)7-17/h1-6,18H,8H2
InChIKeyCCLYOZDAXFXDIB-UHFFFAOYSA-N
MW305.70 g/mol
LogP3.87
Rot. Bonds4

About 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile

5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile (PubChem CID 62316794) has the molecular formula C14H9ClFN3O2 and a molecular weight of 305.70 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
PubChem CID62316794
Molecular FormulaC14H9ClFN3O2
Molecular Weight305.70 g/mol
Exact Mass305.04
IUPAC Name5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2cc([N+](=O)[O-])ccc2Cl)ccc1F
InChIInChI=1S/C14H9ClFN3O2/c15-13-3-2-12(19(20)21)6-10(13)8-18-11-1-4-14(16)9(5-11)7-17/h1-6,18H,8H2
InChIKeyCCLYOZDAXFXDIB-UHFFFAOYSA-N
XLogP3.87
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058
3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 106862578
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 107807161
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
CID 55057823

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile (CID 62316794) is 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile is N#Cc1cc(NCc2cc([N+](=O)[O-])ccc2Cl)ccc1F.
What is the InChIKey of 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile?
The InChIKey is CCLYOZDAXFXDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2/c15-13-3-2-12(19(20)21)6-10(13)8-18-11-1-4-14(16)9(5-11)7-17/h1-6,18H,8H2.
What are the key properties of 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile?
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile has a molecular weight of 305.70 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 62316794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).