[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene

C12H16F2O — CID 118371685

IUPAC[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene
SMILESCC(C)[C@H](COC(F)F)c1ccccc1
InChIInChI=1S/C12H16F2O/c1-9(2)11(8-15-12(13)14)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t11-/m0/s1
InChIKeyDQSRWSJDEBNPKS-NSHDSACASA-N
MW214.26 g/mol
LogP3.67
Rot. Bonds5

About [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene

[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene (PubChem CID 118371685) has the molecular formula C12H16F2O and a molecular weight of 214.26 g/mol. Its IUPAC name is [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene.

Molecular Properties

Compound Name[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene
PubChem CID118371685
Molecular FormulaC12H16F2O
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene
SMILESCC(C)[C@H](COC(F)F)c1ccccc1
InChIInChI=1S/C12H16F2O/c1-9(2)11(8-15-12(13)14)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t11-/m0/s1
InChIKeyDQSRWSJDEBNPKS-NSHDSACASA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1-methoxy-3-methylbutan-2-yl)benzene
CID 20593836
(1-ethoxy-3-methylbutan-2-yl)benzene
CID 67083909
(1S)-2-(difluoromethoxy)-1-phenylethanamine
CID 118168971
1-(3-methyl-1-propan-2-yloxybutan-2-yl)-4-phenylmethoxybenzene
CID 58499092
[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene
CID 167001988
4-methyl-3-phenylpentanoic acid
CID 3249521
N-(3-methyl-2-phenylbutyl)hydroxylamine
CID 15169464
N-(2-ethoxypropyl)-3-methyl-2-phenylbutan-1-amine
CID 114011795
2,5-dimethyl-4-phenylhexanenitrile
CID 153467297
4-methyl-3-phenylpentanamide
CID 66616845
[(2S)-1-propan-2-yloxypropan-2-yl]benzene
CID 157034832
(6,7-dibromo-2-methylheptan-3-yl)benzene
CID 13067248

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene?
The IUPAC name of [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene (CID 118371685) is [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene.
What is the SMILES notation for [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene?
The canonical SMILES for [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene is CC(C)[C@H](COC(F)F)c1ccccc1.
What is the InChIKey of [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene?
The InChIKey is DQSRWSJDEBNPKS-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F2O/c1-9(2)11(8-15-12(13)14)10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene?
[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene has a molecular weight of 214.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene is sourced from PubChem (CID 118371685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).