3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene

C12H16ClFO — CID 58402518

IUPAC3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene
SMILESCCCOc1ccc(F)c(C(C)C)c1Cl
InChIInChI=1S/C12H16ClFO/c1-4-7-15-10-6-5-9(14)11(8(2)3)12(10)13/h5-6,8H,4,7H2,1-3H3
InChIKeyLUFRYZQOAVSNEF-UHFFFAOYSA-N
MW230.71 g/mol
LogP4.39
Rot. Bonds4

About 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene

3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene (PubChem CID 58402518) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene.

Molecular Properties

Compound Name3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene
PubChem CID58402518
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene
SMILESCCCOc1ccc(F)c(C(C)C)c1Cl
InChIInChI=1S/C12H16ClFO/c1-4-7-15-10-6-5-9(14)11(8(2)3)12(10)13/h5-6,8H,4,7H2,1-3H3
InChIKeyLUFRYZQOAVSNEF-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene?
The IUPAC name of 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene (CID 58402518) is 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene.
What is the SMILES notation for 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene?
The canonical SMILES for 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene is CCCOc1ccc(F)c(C(C)C)c1Cl.
What is the InChIKey of 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene?
The InChIKey is LUFRYZQOAVSNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-4-7-15-10-6-5-9(14)11(8(2)3)12(10)13/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene?
3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene has a molecular weight of 230.71 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-2-propan-2-yl-4-propoxybenzene is sourced from PubChem (CID 58402518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).