1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene

C16H23ClF2O — CID 103211192

IUPAC1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C(Cl)CCOCC(F)F)cc1
InChIInChI=1S/C16H23ClF2O/c1-4-16(2,3)13-7-5-12(6-8-13)14(17)9-10-20-11-15(18)19/h5-8,14-15H,4,9-11H2,1-3H3
InChIKeySRTPNUIXDFQGBU-UHFFFAOYSA-N
MW304.81 g/mol
LogP5.33
Rot. Bonds8

About 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene

1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene (PubChem CID 103211192) has the molecular formula C16H23ClF2O and a molecular weight of 304.81 g/mol. Its IUPAC name is 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene
PubChem CID103211192
Molecular FormulaC16H23ClF2O
Molecular Weight304.81 g/mol
Exact Mass304.14
IUPAC Name1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C(Cl)CCOCC(F)F)cc1
InChIInChI=1S/C16H23ClF2O/c1-4-16(2,3)13-7-5-12(6-8-13)14(17)9-10-20-11-15(18)19/h5-8,14-15H,4,9-11H2,1-3H3
InChIKeySRTPNUIXDFQGBU-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.81
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chlorohexyl)-4-(2-methylbutan-2-yl)benzene
CID 66258041
1,2-dichloro-4-[1-chloro-3-(2,2-difluoroethoxy)propyl]benzene
CID 103210698
1-(1-chloroethyl)-4-(2-methylbutan-2-yl)benzene
CID 66259205
6-[1-chloro-3-(2,2-difluoroethoxy)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 103211053
1-[chloro-(4-ethylphenyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66259588
1-(4-tert-butylphenyl)-2-(2,2-difluoroethoxy)ethanol
CID 82006561
2,2-dimethyl-1-[4-(2-methylbutan-2-yl)phenyl]propan-1-amine
CID 66259173
1-[(1S)-1-iodoethyl]-4-(2-methylbutan-2-yl)benzene
CID 118596148
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
3-(2,2-difluoroethoxy)-N-ethyl-1-(4-propan-2-ylphenyl)propan-1-amine
CID 103149707
3-(2,2-difluoroethoxy)-1-(4-methoxyphenyl)propan-1-amine
CID 103148805
1-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]propan-1-amine
CID 66258612

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene (CID 103211192) is 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(C(Cl)CCOCC(F)F)cc1.
What is the InChIKey of 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene?
The InChIKey is SRTPNUIXDFQGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF2O/c1-4-16(2,3)13-7-5-12(6-8-13)14(17)9-10-20-11-15(18)19/h5-8,14-15H,4,9-11H2,1-3H3.
What are the key properties of 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene?
1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene has a molecular weight of 304.81 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3-(2,2-difluoroethoxy)propyl]-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 103211192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).