2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene

C12H16ClFO — CID 118359534

IUPAC2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene
SMILESCOC[C@H](c1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C12H16ClFO/c1-8(2)10(7-15-3)9-4-5-12(14)11(13)6-9/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1
InChIKeyDHURTPOQNNFTBX-JTQLQIEISA-N
MW230.71 g/mol
LogP3.87
Rot. Bonds4

About 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene

2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene (PubChem CID 118359534) 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-methoxy-3-methylbutan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene
PubChem CID118359534
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene
SMILESCOC[C@H](c1ccc(F)c(Cl)c1)C(C)C
InChIInChI=1S/C12H16ClFO/c1-8(2)10(7-15-3)9-4-5-12(14)11(13)6-9/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1
InChIKeyDHURTPOQNNFTBX-JTQLQIEISA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 78856
3-Chloro-4-fluorophenethyl alcohol
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2-(3-Chlorophenyl)propan-1-ol
CID 64326493
1-(3-Chloro-2-fluorophenyl)propan-2-ol
CID 75525733
(1R,2R)-1-(3-chlorophenyl)-1-fluoropropan-2-ol
CID 122372147
(R)-3-(4-chlorophenyl)-3-fluorooctan-1-ol
CID 138375702
1-Chloro-3-(5-methoxypentyl)benzene
CID 177647358
3-(3-Chlorophenyl)oxetane
CID 25033688
(2S)-2-(4-chlorophenyl)-3-methylbutan-1-ol
CID 92276601
3-Chloro-5-fluorophenethyl alcohol
CID 2757560
2-Chloro-1-fluoro-4-(3-methoxypropyl)benzene
CID 10910600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene (CID 118359534) is 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene is COC[C@H](c1ccc(F)c(Cl)c1)C(C)C.
What is the InChIKey of 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene?
The InChIKey is DHURTPOQNNFTBX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16ClFO/c1-8(2)10(7-15-3)9-4-5-12(14)11(13)6-9/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene?
2-chloro-1-fluoro-4-[(2S)-1-methoxy-3-methylbutan-2-yl]benzene has a molecular weight of 230.71 g/mol, XLogP of 3.87, 4 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-methoxy-3-methylbutan-2-yl]benzene is sourced from PubChem (CID 118359534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).