1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene

C12H16ClFO — CID 83937619

IUPAC1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene
SMILESCCOc1cc(C)c(Cl)cc1CCCF
InChIInChI=1S/C12H16ClFO/c1-3-15-12-7-9(2)11(13)8-10(12)5-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyQBRYRABIXBIMLO-UHFFFAOYSA-N
MW230.71 g/mol
LogP3.95
Rot. Bonds5

About 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene

1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene (PubChem CID 83937619) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene
PubChem CID83937619
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene
SMILESCCOc1cc(C)c(Cl)cc1CCCF
InChIInChI=1S/C12H16ClFO/c1-3-15-12-7-9(2)11(13)8-10(12)5-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyQBRYRABIXBIMLO-UHFFFAOYSA-N
XLogP3.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
CID 83937584
3-(5-chloro-4-ethoxy-2-methylphenyl)propan-1-amine
CID 95447725
2-(aminomethyl)-4-(5-chloro-2-ethoxy-4-methylphenyl)butan-1-ol
CID 83937598
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
4-tert-butyl-1-ethoxy-2-(3-fluoropropyl)benzene
CID 83935474
1-(5-chloro-2,4-diethoxyphenyl)heptan-4-amine
CID 83943404
propan-2-yl 2-(5-chloro-2-ethoxy-4-methylphenyl)acetate
CID 82553264
6-(5-chloro-4-methyl-2-propoxyphenyl)-2-methylhexan-3-amine
CID 83937719
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
6-(5-chloro-2-methoxy-4-methylphenyl)hexan-3-amine
CID 83937511
2-[2-(5-chloro-2,4-diethoxyphenyl)ethyl]propane-1,3-diamine
CID 83943406

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene?
The IUPAC name of 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene (CID 83937619) is 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene?
The canonical SMILES for 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene is CCOc1cc(C)c(Cl)cc1CCCF.
What is the InChIKey of 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene?
The InChIKey is QBRYRABIXBIMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-3-15-12-7-9(2)11(13)8-10(12)5-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene?
1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene has a molecular weight of 230.71 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethoxy-5-(3-fluoropropyl)-2-methylbenzene is sourced from PubChem (CID 83937619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).