5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile

C9H4BrF4N — CID 129391933

IUPAC5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H](Br)C(F)(F)F)ccc1F
InChIInChI=1S/C9H4BrF4N/c10-8(9(12,13)14)5-1-2-7(11)6(3-5)4-15/h1-3,8H/t8-/m0/s1
InChIKeyBRRDLWFAHDUFIP-QMMMGPOBSA-N
MW282.03 g/mol
LogP3.70
Rot. Bonds1

About 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile

5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile (PubChem CID 129391933) has the molecular formula C9H4BrF4N and a molecular weight of 282.03 g/mol. Its IUPAC name is 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
PubChem CID129391933
Molecular FormulaC9H4BrF4N
Molecular Weight282.03 g/mol
Exact Mass280.95
IUPAC Name5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H](Br)C(F)(F)F)ccc1F
InChIInChI=1S/C9H4BrF4N/c10-8(9(12,13)14)5-1-2-7(11)6(3-5)4-15/h1-3,8H/t8-/m0/s1
InChIKeyBRRDLWFAHDUFIP-QMMMGPOBSA-N
XLogP3.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1-amino-4,4,4-trifluorobutyl]-2-fluorobenzonitrile
CID 171210977
4-(1-bromo-2,2,2-trifluoroethyl)-1-fluoro-2-isocyanobenzene
CID 123679784
5-[(1S)-1,2-diaminoethyl]-2-fluorobenzonitrile
CID 55265325
5-(3-bromo-1,2-dihydroxypropyl)-2-fluorobenzonitrile
CID 171859989
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
2-fluoro-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]benzonitrile
CID 63899643
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-(2-amino-1-hydroxy-3-methylbutyl)-2-fluorobenzonitrile
CID 107936451
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
5-[(1S)-1-amino-3-methylbutyl]-2-fluorobenzonitrile;hydrochloride
CID 171230575
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile (CID 129391933) is 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile is N#Cc1cc([C@H](Br)C(F)(F)F)ccc1F.
What is the InChIKey of 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile?
The InChIKey is BRRDLWFAHDUFIP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H4BrF4N/c10-8(9(12,13)14)5-1-2-7(11)6(3-5)4-15/h1-3,8H/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile?
5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile has a molecular weight of 282.03 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 129391933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).