2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide

C16H13ClF2N2O4 — CID 42948348

IUPAC2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13ClF2N2O4/c1-9(10-2-5-12(6-3-10)25-16(18)19)20-15(22)13-7-4-11(21(23)24)8-14(13)17/h2-9,16H,1H3,(H,20,22)
InChIKeyCEGNLBUPHXSINY-UHFFFAOYSA-N
MW370.74 g/mol
LogP4.34
Rot. Bonds6

About 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide

2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide (PubChem CID 42948348) has the molecular formula C16H13ClF2N2O4 and a molecular weight of 370.74 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
PubChem CID42948348
Molecular FormulaC16H13ClF2N2O4
Molecular Weight370.74 g/mol
Exact Mass370.05
IUPAC Name2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13ClF2N2O4/c1-9(10-2-5-12(6-3-10)25-16(18)19)20-15(22)13-7-4-11(21(23)24)8-14(13)17/h2-9,16H,1H3,(H,20,22)
InChIKeyCEGNLBUPHXSINY-UHFFFAOYSA-N
XLogP4.34
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.74
LogP ≤ 54.34
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'}

Analyze 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46441304
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
2-chloro-4-nitro-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 8820241
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324679
2-chloro-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-4-nitrobenzohydrazide
CID 9091707
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 16958687
2-chloro-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112762265
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
3-chloro-N-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-4-hydroxybenzamide
CID 51933816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide (CID 42948348) is 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide?
The InChIKey is CEGNLBUPHXSINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N2O4/c1-9(10-2-5-12(6-3-10)25-16(18)19)20-15(22)13-7-4-11(21(23)24)8-14(13)17/h2-9,16H,1H3,(H,20,22).
What are the key properties of 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide?
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide has a molecular weight of 370.74 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 42948348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).