N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide

C12H12Cl2F3NO — CID 98658820

IUPACN,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(CCCl)CCCl
InChIInChI=1S/C12H12Cl2F3NO/c13-5-7-18(8-6-14)11(19)9-1-3-10(4-2-9)12(15,16)17/h1-4H,5-8H2
InChIKeyDTEFOASUACJIKI-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.63
Rot. Bonds5

About N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide

N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide (PubChem CID 98658820) has the molecular formula C12H12Cl2F3NO and a molecular weight of 314.13 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide
PubChem CID98658820
Molecular FormulaC12H12Cl2F3NO
Molecular Weight314.13 g/mol
Exact Mass313.02
IUPAC NameN,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(CCCl)CCCl
InChIInChI=1S/C12H12Cl2F3NO/c13-5-7-18(8-6-14)11(19)9-1-3-10(4-2-9)12(15,16)17/h1-4H,5-8H2
InChIKeyDTEFOASUACJIKI-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
N-(2-chloroethyl)-N-ethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 63395080
N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
CID 54992475
N-hydroxy-N-methyl-4-(trifluoromethyl)benzamide
CID 10420962
N-(2-bromoethyl)-N-cyclopentyl-4-(trifluoromethyl)benzamide
CID 80656410
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
N-(2-aminoethyl)-N-cyclopentyl-4-(trifluoromethyl)benzamide
CID 63754982
N-(2-chloroethyl)-N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909425
2-[cyclopropylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 43655198
N-butyl-N-(2-chloroethyl)pyridine-4-carboxamide
CID 63390664
N-(2-chloroethyl)-N-ethylpyridine-4-carboxamide
CID 63395039
N-[2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 23349847

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide (CID 98658820) is N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide is O=C(c1ccc(C(F)(F)F)cc1)N(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is DTEFOASUACJIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3NO/c13-5-7-18(8-6-14)11(19)9-1-3-10(4-2-9)12(15,16)17/h1-4H,5-8H2.
What are the key properties of N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide?
N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 314.13 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 98658820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).