3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride

C11H12ClF3N2 — CID 117047146

IUPAC3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CCC(N)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2.ClH/c12-11(13,14)10(16)5-4-8-2-1-3-9(6-8)7-15;/h1-3,6,10H,4-5,16H2;1H
InChIKeyCCWQMPAYGNZZNE-UHFFFAOYSA-N
MW264.68 g/mol
LogP2.80
Rot. Bonds3

About 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride

3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride (PubChem CID 117047146) has the molecular formula C11H12ClF3N2 and a molecular weight of 264.68 g/mol. Its IUPAC name is 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
PubChem CID117047146
Molecular FormulaC11H12ClF3N2
Molecular Weight264.68 g/mol
Exact Mass264.06
IUPAC Name3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CCC(N)C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2.ClH/c12-11(13,14)10(16)5-4-8-2-1-3-9(6-8)7-15;/h1-3,6,10H,4-5,16H2;1H
InChIKeyCCWQMPAYGNZZNE-UHFFFAOYSA-N
XLogP2.80
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 57198276
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CID 130739273
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3-(2-hydroxyethyl)benzonitrile
CID 14926727
1,1,1-trifluoro-4-(3-nitrophenyl)butan-2-amine
CID 117047387
3-(1,1,1-trifluoropropan-2-yloxymethyl)benzonitrile
CID 66275457
3-[5-amino-6-(methylamino)hexyl]benzonitrile
CID 171505385
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-but-3-ynylbenzonitrile
CID 54192305
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-(2-fluoropropyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride?
The IUPAC name of 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride (CID 117047146) is 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride.
What is the SMILES notation for 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride?
The canonical SMILES for 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride is Cl.N#Cc1cccc(CCC(N)C(F)(F)F)c1.
What is the InChIKey of 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride?
The InChIKey is CCWQMPAYGNZZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2.ClH/c12-11(13,14)10(16)5-4-8-2-1-3-9(6-8)7-15;/h1-3,6,10H,4-5,16H2;1H.
What are the key properties of 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride?
3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride has a molecular weight of 264.68 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride is sourced from PubChem (CID 117047146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).