4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one

C13H14ClFO — CID 114859961

IUPAC4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H14ClFO/c14-11-7-6-9(12(15)8-11)2-1-3-13(16)10-4-5-10/h6-8,10H,1-5H2
InChIKeySANHEMYEZCVPBA-UHFFFAOYSA-N
MW240.70 g/mol
LogP3.78
Rot. Bonds5

About 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one

4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one (PubChem CID 114859961) has the molecular formula C13H14ClFO and a molecular weight of 240.70 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one
PubChem CID114859961
Molecular FormulaC13H14ClFO
Molecular Weight240.70 g/mol
Exact Mass240.07
IUPAC Name4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H14ClFO/c14-11-7-6-9(12(15)8-11)2-1-3-13(16)10-4-5-10/h6-8,10H,1-5H2
InChIKeySANHEMYEZCVPBA-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.70
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclopropyl-4-(2,5-difluorophenyl)butan-1-one
CID 64502889
2-(4-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 114853673
2-(4-chloro-2-fluorophenyl)-1-piperidin-4-ylethanone
CID 114863179
3-(4-chloro-2-fluorophenyl)propan-1-ol
CID 53425229
1-cyclopropyl-3-(2,5-difluorophenyl)propan-1-one
CID 63351882
1-cyclopropyl-3-(2-fluorophenyl)propan-1-one
CID 63351757
2-(2-bromo-4-chlorophenyl)-1-cyclopropylethanone
CID 162682216
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 103047938

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one (CID 114859961) is 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one is O=C(CCCc1ccc(Cl)cc1F)C1CC1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one?
The InChIKey is SANHEMYEZCVPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO/c14-11-7-6-9(12(15)8-11)2-1-3-13(16)10-4-5-10/h6-8,10H,1-5H2.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one?
4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one has a molecular weight of 240.70 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-1-cyclopropylbutan-1-one is sourced from PubChem (CID 114859961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).