2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene

C12H16ClFO — CID 144850303

IUPAC2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene
SMILESCCC[C@H](COC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFO/c1-3-4-10(8-15-2)9-5-6-12(14)11(13)7-9/h5-7,10H,3-4,8H2,1-2H3/t10-/m1/s1
InChIKeyNYFBHRWTKNABTD-SNVBAGLBSA-N
MW230.71 g/mol
LogP4.01
Rot. Bonds5

About 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene

2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene (PubChem CID 144850303) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene
PubChem CID144850303
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene
SMILESCCC[C@H](COC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFO/c1-3-4-10(8-15-2)9-5-6-12(14)11(13)7-9/h5-7,10H,3-4,8H2,1-2H3/t10-/m1/s1
InChIKeyNYFBHRWTKNABTD-SNVBAGLBSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene (CID 144850303) is 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene is CCC[C@H](COC)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene?
The InChIKey is NYFBHRWTKNABTD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-3-4-10(8-15-2)9-5-6-12(14)11(13)7-9/h5-7,10H,3-4,8H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene?
2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene has a molecular weight of 230.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[(2S)-1-methoxypentan-2-yl]benzene is sourced from PubChem (CID 144850303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).