N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide

C12H10BrF6NO — CID 132941155

IUPACN-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCCBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10BrF6NO/c13-2-1-3-20-10(21)7-4-8(11(14,15)16)6-9(5-7)12(17,18)19/h4-6H,1-3H2,(H,20,21)
InChIKeyANSTXCWVEVLPHS-UHFFFAOYSA-N
MW378.11 g/mol
LogP4.24
Rot. Bonds4

About N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide

N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 132941155) has the molecular formula C12H10BrF6NO and a molecular weight of 378.11 g/mol. Its IUPAC name is N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID132941155
Molecular FormulaC12H10BrF6NO
Molecular Weight378.11 g/mol
Exact Mass376.98
IUPAC NameN-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCCBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10BrF6NO/c13-2-1-3-20-10(21)7-4-8(11(14,15)16)6-9(5-7)12(17,18)19/h4-6H,1-3H2,(H,20,21)
InChIKeyANSTXCWVEVLPHS-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.11
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide
CID 119432359
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 78777407
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
CID 46225306
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889
N-(2-aminoethyl)-3-iodo-5-(trifluoromethyl)benzamide
CID 119384158
N-(5-bromopentyl)-3,5-dichlorobenzamide
CID 107322072
3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119177398
N-(5-bromo-4-methylpentyl)-3-(trifluoromethyl)benzamide
CID 106157920

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide (CID 132941155) is N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide is O=C(NCCCBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is ANSTXCWVEVLPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF6NO/c13-2-1-3-20-10(21)7-4-8(11(14,15)16)6-9(5-7)12(17,18)19/h4-6H,1-3H2,(H,20,21).
What are the key properties of N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide?
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 378.11 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 132941155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).