2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide

C14H16Br2F3NO — CID 114371576

IUPAC2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C14H16Br2F3NO/c1-3-10(4-2)20(8-14(17,18)19)13(21)11-7-9(15)5-6-12(11)16/h5-7,10H,3-4,8H2,1-2H3
InChIKeyMMPCWZJOEKXREG-UHFFFAOYSA-N
MW431.09 g/mol
LogP5.40
Rot. Bonds5

About 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide

2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 114371576) has the molecular formula C14H16Br2F3NO and a molecular weight of 431.09 g/mol. Its IUPAC name is 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID114371576
Molecular FormulaC14H16Br2F3NO
Molecular Weight431.09 g/mol
Exact Mass428.96
IUPAC Name2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C14H16Br2F3NO/c1-3-10(4-2)20(8-14(17,18)19)13(21)11-7-9(15)5-6-12(11)16/h5-7,10H,3-4,8H2,1-2H3
InChIKeyMMPCWZJOEKXREG-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.09
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
CID 114371542
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
2,4-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzamide
CID 114018643
5-iodo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 79693779
4-amino-3-fluoro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 62682783
2,5-dibromo-N-(2-chlorobutyl)benzamide
CID 114375877
2-bromo-5-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60757036
6-fluoro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 63978005
2,5-dibromo-N-(2-bromopropyl)-N-methylbenzamide
CID 114375651
2,5-dibromo-N,N-bis(3-methylbutyl)benzamide
CID 114371455
2-bromo-N,5-dimethyl-N-pentan-3-ylbenzamide
CID 80979017
2,4-dibromo-N-butan-2-yl-N-ethylbenzamide
CID 107951577

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide (CID 114371576) is 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide is CCC(CC)N(CC(F)(F)F)C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MMPCWZJOEKXREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2F3NO/c1-3-10(4-2)20(8-14(17,18)19)13(21)11-7-9(15)5-6-12(11)16/h5-7,10H,3-4,8H2,1-2H3.
What are the key properties of 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide?
2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 431.09 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 114371576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).