4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide

C17H17Cl2FN2O — CID 46207010

IUPAC4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C17H17Cl2FN2O/c18-9-11-22(12-10-19)16-7-1-13(2-8-16)17(23)21-15-5-3-14(20)4-6-15/h1-8H,9-12H2,(H,21,23)
InChIKeyNZRMGYDVIOWIFT-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.36
Rot. Bonds7

About 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide

4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide (PubChem CID 46207010) has the molecular formula C17H17Cl2FN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
PubChem CID46207010
Molecular FormulaC17H17Cl2FN2O
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C17H17Cl2FN2O/c18-9-11-22(12-10-19)16-7-1-13(2-8-16)17(23)21-15-5-3-14(20)4-6-15/h1-8H,9-12H2,(H,21,23)
InChIKeyNZRMGYDVIOWIFT-UHFFFAOYSA-N
XLogP4.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
N-(2-aminophenyl)-4-[bis(2-chloroethyl)amino]benzamide
CID 141472495
1-N-(4-acetylphenyl)-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049917
N-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 900640
N-[4-[bis(2-chloroethyl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide
CID 3025709
N-(4-carbamothioylphenyl)-4-fluorobenzamide
CID 24710557
1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441663
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
4-fluoro-N-[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethoxy]phenyl]benzamide
CID 17386974
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702630
4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide (CID 46207010) is 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide?
The InChIKey is NZRMGYDVIOWIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O/c18-9-11-22(12-10-19)16-7-1-13(2-8-16)17(23)21-15-5-3-14(20)4-6-15/h1-8H,9-12H2,(H,21,23).
What are the key properties of 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide?
4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 355.24 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 46207010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).