5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile

C11H10BrF3N2 — CID 134459997

IUPAC5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)Nc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C11H10BrF3N2/c1-6(2)17-10-4-8(11(13,14)15)7(5-16)3-9(10)12/h3-4,6,17H,1-2H3
InChIKeyJRUCQCCNFCNBKO-UHFFFAOYSA-N
MW307.11 g/mol
LogP4.16
Rot. Bonds2

About 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile

5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 134459997) has the molecular formula C11H10BrF3N2 and a molecular weight of 307.11 g/mol. Its IUPAC name is 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID134459997
Molecular FormulaC11H10BrF3N2
Molecular Weight307.11 g/mol
Exact Mass306.00
IUPAC Name5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)Nc1cc(C(F)(F)F)c(C#N)cc1Br
InChIInChI=1S/C11H10BrF3N2/c1-6(2)17-10-4-8(11(13,14)15)7(5-16)3-9(10)12/h3-4,6,17H,1-2H3
InChIKeyJRUCQCCNFCNBKO-UHFFFAOYSA-N
XLogP4.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]formamide
CID 168651471
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168520302
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
4-chloro-5-propan-2-yl-2-(trifluoromethyl)benzonitrile
CID 166584222
7-bromo-6-(propan-2-ylamino)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279024
(1Z)-2-amino-N-[2-bromo-4-cyano-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172932131
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 134618135
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile (CID 134459997) is 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile is CC(C)Nc1cc(C(F)(F)F)c(C#N)cc1Br.
What is the InChIKey of 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JRUCQCCNFCNBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2/c1-6(2)17-10-4-8(11(13,14)15)7(5-16)3-9(10)12/h3-4,6,17H,1-2H3.
What are the key properties of 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile?
5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 307.11 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(propan-2-ylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134459997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).