(2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile

C12H10BrF3N2 — CID 113365298

IUPAC(2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H10BrF3N2/c1-2-7(6-17)11(18)9-5-8(12(14,15)16)3-4-10(9)13/h3-5H,2,18H2,1H3/b11-7-
InChIKeyHXOGKPNTXXPURH-XFFZJAGNSA-N
MW319.12 g/mol
LogP4.07
Rot. Bonds2

About (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile

(2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile (PubChem CID 113365298) has the molecular formula C12H10BrF3N2 and a molecular weight of 319.12 g/mol. Its IUPAC name is (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile
PubChem CID113365298
Molecular FormulaC12H10BrF3N2
Molecular Weight319.12 g/mol
Exact Mass318.00
IUPAC Name(2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile
SMILESCC/C(C#N)=C(/N)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H10BrF3N2/c1-2-7(6-17)11(18)9-5-8(12(14,15)16)3-4-10(9)13/h3-5H,2,18H2,1H3/b11-7-
InChIKeyHXOGKPNTXXPURH-XFFZJAGNSA-N
XLogP4.07
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
2-[2-bromo-5-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
CID 118325014
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404
2-[(2-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922578
methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 103492494
2-bromo-N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)benzamide
CID 103816659
1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one
CID 114974910
[2-bromo-5-(trifluoromethyl)phenyl]-(3,5-difluorophenyl)methanone
CID 114970525

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile?
The IUPAC name of (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile (CID 113365298) is (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile is CC/C(C#N)=C(/N)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile?
The InChIKey is HXOGKPNTXXPURH-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H10BrF3N2/c1-2-7(6-17)11(18)9-5-8(12(14,15)16)3-4-10(9)13/h3-5H,2,18H2,1H3/b11-7-.
What are the key properties of (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile?
(2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile has a molecular weight of 319.12 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[amino-[2-bromo-5-(trifluoromethyl)phenyl]methylidene]butanenitrile is sourced from PubChem (CID 113365298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).