N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide

C16H7Br2F6N5O — CID 42630657

IUPACN-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1c(Br)cc(Br)cc1-c1nn[nH]n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H7Br2F6N5O/c17-9-4-10(13-26-28-29-27-13)12(11(18)5-9)25-14(30)6-1-7(15(19,20)21)3-8(2-6)16(22,23)24/h1-5H,(H,25,30)(H,26,27,28,29)
InChIKeyOAEOJNRHAYQMQW-UHFFFAOYSA-N
MW559.06 g/mol
LogP5.68
Rot. Bonds3

About N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 42630657) has the molecular formula C16H7Br2F6N5O and a molecular weight of 559.06 g/mol. Its IUPAC name is N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID42630657
Molecular FormulaC16H7Br2F6N5O
Molecular Weight559.06 g/mol
Exact Mass556.89
IUPAC NameN-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1c(Br)cc(Br)cc1-c1nn[nH]n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H7Br2F6N5O/c17-9-4-10(13-26-28-29-27-13)12(11(18)5-9)25-14(30)6-1-7(15(19,20)21)3-8(2-6)16(22,23)24/h1-5H,(H,25,30)(H,26,27,28,29)
InChIKeyOAEOJNRHAYQMQW-UHFFFAOYSA-N
XLogP5.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.06
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2H-tetrazol-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 9404095
N-[2,4-dibromo-6-[3,5-dibromo-2-[(2,2,2-trifluoroacetyl)amino]phenyl]phenyl]-2,2,2-trifluoroacetamide
CID 11331444
1-[3,5-bis(trifluoromethyl)phenyl]-1-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea
CID 87958845
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dibromo-2-hydroxybenzamide
CID 87748784
N-(2,4-dibromo-6-phenylphenyl)benzamide
CID 86061877
disodium;N-[2-chloro-3-(2H-tetrazole-5-carbonylamino)-5-(trifluoromethyl)phenyl]-2H-tetrazole-5-carboxamide;hydride
CID 173450412
4-bromo-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 110720188
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)phenyl]urea
CID 11168394
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3,5-bis(trifluoromethyl)benzamide
CID 3526595
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
3-bromo-5-chloro-N-(2,4,6-tribromophenyl)benzamide
CID 107951551
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 42630657) is N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide is O=C(Nc1c(Br)cc(Br)cc1-c1nn[nH]n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is OAEOJNRHAYQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2F6N5O/c17-9-4-10(13-26-28-29-27-13)12(11(18)5-9)25-14(30)6-1-7(15(19,20)21)3-8(2-6)16(22,23)24/h1-5H,(H,25,30)(H,26,27,28,29).
What are the key properties of N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 559.06 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 42630657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).