CID 172764303

C10H8F3KN — CID 172764303

IUPAC—
SMILESCC(C)(C#N)c1cc(F)c(F)c(F)c1.[K]
InChIInChI=1S/C10H8F3N.K/c1-10(2,5-14)6-3-7(11)9(13)8(12)4-6;/h3-4H,1-2H3;
InChIKeyMCJKQCBWPPWPPS-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.52
Rot. Bonds1

About CID 172764303

CID 172764303 (PubChem CID 172764303) has the molecular formula C10H8F3KN and a molecular weight of 238.27 g/mol.

Molecular Properties

Compound NameCID 172764303
PubChem CID172764303
Molecular FormulaC10H8F3KN
Molecular Weight238.27 g/mol
Exact Mass238.02
IUPAC Name—
SMILESCC(C)(C#N)c1cc(F)c(F)c(F)c1.[K]
InChIInChI=1S/C10H8F3N.K/c1-10(2,5-14)6-3-7(11)9(13)8(12)4-6;/h3-4H,1-2H3;
InChIKeyMCJKQCBWPPWPPS-UHFFFAOYSA-N
XLogP2.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
2-(3-fluoro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82075819
2-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 134818936
2-methyl-2-(3,4,5-trifluoro-2-hydroxyphenyl)propanenitrile
CID 84783703
1,2,3-trifluoro-5-(3-methylpenta-1,4-dien-3-yl)benzene
CID 169282432
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
CID 68845403
2-(3,4,5-trifluorophenyl)propan-2-amine;hydrochloride
CID 154857245
2-[3-[1-[3,5-bis(2-cyanopropan-2-yl)phenyl]ethyl]-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
CID 175009338
2-(3-bromo-4,5-difluoro-2-hydroxyphenyl)-2-methylpropanenitrile
CID 84810763
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
2-(4-chloro-2,6-difluorophenyl)-2-methylpropanenitrile
CID 69098751
2-[4-(4-fluorophenyl)phenyl]-2-methylpropanenitrile
CID 82084297

Frequently Asked Questions

What is the IUPAC name of CID 172764303?
The IUPAC name of CID 172764303 (CID 172764303) is not available.
What is the SMILES notation for CID 172764303?
The canonical SMILES for CID 172764303 is CC(C)(C#N)c1cc(F)c(F)c(F)c1.[K].
What is the InChIKey of CID 172764303?
The InChIKey is MCJKQCBWPPWPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N.K/c1-10(2,5-14)6-3-7(11)9(13)8(12)4-6;/h3-4H,1-2H3;.
What are the key properties of CID 172764303?
CID 172764303 has a molecular weight of 238.27 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172764303 is sourced from PubChem (CID 172764303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).