2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

C10H7BrF3NS — CID 103371208

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CSc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H7BrF3NS/c11-8-1-3-9(4-2-8)16-6-7(5-15)10(12,13)14/h1-4,7H,6H2
InChIKeyQVCRNOPBYBZZFO-UHFFFAOYSA-N
MW310.14 g/mol
LogP4.24
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile

2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371208) has the molecular formula C10H7BrF3NS and a molecular weight of 310.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371208
Molecular FormulaC10H7BrF3NS
Molecular Weight310.14 g/mol
Exact Mass308.94
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CSc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H7BrF3NS/c11-8-1-3-9(4-2-8)16-6-7(5-15)10(12,13)14/h1-4,7H,6H2
InChIKeyQVCRNOPBYBZZFO-UHFFFAOYSA-N
XLogP4.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile (CID 103371208) is 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is N#CC(CSc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is QVCRNOPBYBZZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NS/c11-8-1-3-9(4-2-8)16-6-7(5-15)10(12,13)14/h1-4,7H,6H2.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile?
2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 310.14 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).