5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile

C11H10F4N2 — CID 171210977

IUPAC5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H](N)CCC(F)(F)F)ccc1F
InChIInChI=1S/C11H10F4N2/c12-9-2-1-7(5-8(9)6-16)10(17)3-4-11(13,14)15/h1-2,5,10H,3-4,17H2/t10-/m1/s1
InChIKeyFIGAENGANIRNEX-SNVBAGLBSA-N
MW246.21 g/mol
LogP3.04
Rot. Bonds3

About 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile

5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile (PubChem CID 171210977) has the molecular formula C11H10F4N2 and a molecular weight of 246.21 g/mol. Its IUPAC name is 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
PubChem CID171210977
Molecular FormulaC11H10F4N2
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H](N)CCC(F)(F)F)ccc1F
InChIInChI=1S/C11H10F4N2/c12-9-2-1-7(5-8(9)6-16)10(17)3-4-11(13,14)15/h1-2,5,10H,3-4,17H2/t10-/m1/s1
InChIKeyFIGAENGANIRNEX-SNVBAGLBSA-N
XLogP3.04
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171200921
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171200922
4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 107289147
5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
CID 129391933
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile (CID 171210977) is 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile is N#Cc1cc([C@H](N)CCC(F)(F)F)ccc1F.
What is the InChIKey of 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile?
The InChIKey is FIGAENGANIRNEX-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10F4N2/c12-9-2-1-7(5-8(9)6-16)10(17)3-4-11(13,14)15/h1-2,5,10H,3-4,17H2/t10-/m1/s1.
What are the key properties of 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile?
5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile has a molecular weight of 246.21 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile is sourced from PubChem (CID 171210977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).