2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene

C14H20ClFO — CID 83937998

IUPAC2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene
SMILESCCCOc1cc(C)c(Cl)c(C)c1CCCF
InChIInChI=1S/C14H20ClFO/c1-4-8-17-13-9-10(2)14(15)11(3)12(13)6-5-7-16/h9H,4-8H2,1-3H3
InChIKeyKMDDEYLVNIDFFN-UHFFFAOYSA-N
MW258.76 g/mol
LogP4.65
Rot. Bonds6

About 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene

2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene (PubChem CID 83937998) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene.

Molecular Properties

Compound Name2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene
PubChem CID83937998
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene
SMILESCCCOc1cc(C)c(Cl)c(C)c1CCCF
InChIInChI=1S/C14H20ClFO/c1-4-8-17-13-9-10(2)14(15)11(3)12(13)6-5-7-16/h9H,4-8H2,1-3H3
InChIKeyKMDDEYLVNIDFFN-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene?
The IUPAC name of 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene (CID 83937998) is 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene.
What is the SMILES notation for 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene?
The canonical SMILES for 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene is CCCOc1cc(C)c(Cl)c(C)c1CCCF.
What is the InChIKey of 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene?
The InChIKey is KMDDEYLVNIDFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-4-8-17-13-9-10(2)14(15)11(3)12(13)6-5-7-16/h9H,4-8H2,1-3H3.
What are the key properties of 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene?
2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene has a molecular weight of 258.76 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-fluoropropyl)-1,3-dimethyl-5-propoxybenzene is sourced from PubChem (CID 83937998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).