1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene

C10H10ClF3 — CID 12697049

IUPAC1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
SMILESCC(CCl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10ClF3/c1-7(6-11)8-3-2-4-9(5-8)10(12,13)14/h2-5,7H,6H2,1H3
InChIKeySZBPYTSCMDMYDZ-UHFFFAOYSA-N
MW222.64 g/mol
LogP4.05
Rot. Bonds2

About 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene

1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene (PubChem CID 12697049) has the molecular formula C10H10ClF3 and a molecular weight of 222.64 g/mol. Its IUPAC name is 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
PubChem CID12697049
Molecular FormulaC10H10ClF3
Molecular Weight222.64 g/mol
Exact Mass222.04
IUPAC Name1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
SMILESCC(CCl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10ClF3/c1-7(6-11)8-3-2-4-9(5-8)10(12,13)14/h2-5,7H,6H2,1H3
InChIKeySZBPYTSCMDMYDZ-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 64718997
N-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-amine
CID 64718532
1-methyl-4-[2-[3-(trifluoromethyl)phenyl]propyl]benzene
CID 91289654
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
trichloro-[1-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 22373348
(4S)-4-[3-(trifluoromethyl)phenyl]pentane-2-sulfonamide
CID 164942055
N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019920
O-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 10899748
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
(1R)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 170986461
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene (CID 12697049) is 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene is CC(CCl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene?
The InChIKey is SZBPYTSCMDMYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3/c1-7(6-11)8-3-2-4-9(5-8)10(12,13)14/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene?
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene has a molecular weight of 222.64 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 12697049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).