[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene

C10H10ClF3 — CID 129384644

IUPAC[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene
SMILESC[C@H]([C@H](Cl)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10ClF3/c1-7(10(12,13)14)9(11)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m1/s1
InChIKeyRQWFJHDXKJDUDW-APPZFPTMSA-N
MW222.64 g/mol
LogP4.16
Rot. Bonds2

About [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene

[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene (PubChem CID 129384644) has the molecular formula C10H10ClF3 and a molecular weight of 222.64 g/mol. Its IUPAC name is [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene.

Molecular Properties

Compound Name[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene
PubChem CID129384644
Molecular FormulaC10H10ClF3
Molecular Weight222.64 g/mol
Exact Mass222.04
IUPAC Name[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene
SMILESC[C@H]([C@H](Cl)c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10ClF3/c1-7(10(12,13)14)9(11)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m1/s1
InChIKeyRQWFJHDXKJDUDW-APPZFPTMSA-N
XLogP4.16
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 ≤ 54.16
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

(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol
CID 139042519
[(1R)-1-chloroethyl]benzene
CID 642190
chloromethane;cumene;ethane
CID 160847695
1-[1-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4-propan-2-ylbenzene
CID 103310672
(1,5-dichloro-2-methylpentyl)benzene
CID 174512568
(1-chloro-2-isothiocyanatopropyl)benzene
CID 12697698
(1-chloro-2,2,3,3-tetrafluoropropyl)benzene
CID 79659838
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401
[(1S,2R)-1-bromo-2-chloro-2-phenylethyl]benzene
CID 101135261
(3R)-4,4,4-trifluoro-3-methyl-2-(4-phenylphenyl)butanoic acid
CID 151930463
1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 13400524

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene?
The IUPAC name of [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene (CID 129384644) is [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene.
What is the SMILES notation for [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene?
The canonical SMILES for [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene is C[C@H]([C@H](Cl)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene?
The InChIKey is RQWFJHDXKJDUDW-APPZFPTMSA-N. The full InChI is InChI=1S/C10H10ClF3/c1-7(10(12,13)14)9(11)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m1/s1.
What are the key properties of [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene?
[(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene has a molecular weight of 222.64 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-chloro-3,3,3-trifluoro-2-methylpropyl]benzene is sourced from PubChem (CID 129384644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).