1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol

C13H17ClF2O — CID 115829819

IUPAC1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol
SMILESCCC(CC)CC(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H17ClF2O/c1-3-8(4-2)5-13(17)9-6-12(16)10(14)7-11(9)15/h6-8,13,17H,3-5H2,1-2H3
InChIKeyNDCDAKRLYVQMJZ-UHFFFAOYSA-N
MW262.73 g/mol
LogP4.48
Rot. Bonds5

About 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol

1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol (PubChem CID 115829819) has the molecular formula C13H17ClF2O and a molecular weight of 262.73 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol
PubChem CID115829819
Molecular FormulaC13H17ClF2O
Molecular Weight262.73 g/mol
Exact Mass262.09
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol
SMILESCCC(CC)CC(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H17ClF2O/c1-3-8(4-2)5-13(17)9-6-12(16)10(14)7-11(9)15/h6-8,13,17H,3-5H2,1-2H3
InChIKeyNDCDAKRLYVQMJZ-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)butan-1-ol
CID 115780952
1-(4-chloro-2,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 115808880
1-(4-chloro-2,5-difluorophenyl)-2-methoxyethanol
CID 115819128
1-(2-chloro-4,5-difluorophenyl)-3-methylpentan-1-ol
CID 107477075
1-(4-chloro-2,5-difluorophenyl)pent-3-yn-1-ol
CID 115780031
1-(4-bromo-2-fluorophenyl)-3-ethylpentan-1-ol
CID 82928590
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 131118917
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
3-ethyl-1-(2-fluorophenyl)pentan-1-ol
CID 82919842
(1R)-1-(2,4,5-trifluorophenyl)propan-1-ol
CID 103304921
1-butan-2-yl-2,4-dichloro-5-fluorobenzene
CID 118487381
1-(4-chloro-2,5-difluorophenyl)-2-(2,6-dimethylphenyl)ethanol
CID 115828495

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol (CID 115829819) is 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol is CCC(CC)CC(O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol?
The InChIKey is NDCDAKRLYVQMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2O/c1-3-8(4-2)5-13(17)9-6-12(16)10(14)7-11(9)15/h6-8,13,17H,3-5H2,1-2H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol?
1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol has a molecular weight of 262.73 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-3-ethylpentan-1-ol is sourced from PubChem (CID 115829819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).