1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one

C18H17F3O — CID 176577739

IUPAC1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
SMILESCCc1cccc(-c2cc(F)c(C(=O)C(C)C)c(F)c2)c1F
InChIInChI=1S/C18H17F3O/c1-4-11-6-5-7-13(17(11)21)12-8-14(19)16(15(20)9-12)18(22)10(2)3/h5-10H,4H2,1-3H3
InChIKeyQDSLMQFYJWVYAG-UHFFFAOYSA-N
MW306.33 g/mol
LogP5.17
Rot. Bonds4

About 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one

1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one (PubChem CID 176577739) has the molecular formula C18H17F3O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
PubChem CID176577739
Molecular FormulaC18H17F3O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
SMILESCCc1cccc(-c2cc(F)c(C(=O)C(C)C)c(F)c2)c1F
InChIInChI=1S/C18H17F3O/c1-4-11-6-5-7-13(17(11)21)12-8-14(19)16(15(20)9-12)18(22)10(2)3/h5-10H,4H2,1-3H3
InChIKeyQDSLMQFYJWVYAG-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
CID 176576555
4-(3-ethyl-2-fluorophenyl)-2,6-difluorobenzaldehyde
CID 176581986
5-(3-ethyl-2-fluorophenyl)pyrimidine
CID 126670993
1-chloro-2-(3-ethyl-2-fluorophenyl)-4,5-difluorobenzene
CID 118336787
1-ethyl-2-fluoro-3-propan-2-ylbenzene
CID 54146426
3-ethyl-2-fluorobenzenecarboperoxoic acid
CID 22459800
1-ethyl-2,3-difluorobenzene;methanamine
CID 143205868
N-[4-[3-ethyl-2-(2-methylpropanoyl)phenyl]-2-methylphenyl]-N-methylpropanamide
CID 163382230
5-(2-ethylphenyl)benzene-1,3-diol
CID 101302537
1-ethyl-3-(3-ethyl-2-fluorophenyl)sulfanyl-2-fluorobenzene
CID 66729762
(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one
CID 155723467
1-(2-ethyl-6-fluorophenyl)propan-1-one
CID 118835757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one (CID 176577739) is 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one is CCc1cccc(-c2cc(F)c(C(=O)C(C)C)c(F)c2)c1F.
What is the InChIKey of 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
The InChIKey is QDSLMQFYJWVYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O/c1-4-11-6-5-7-13(17(11)21)12-8-14(19)16(15(20)9-12)18(22)10(2)3/h5-10H,4H2,1-3H3.
What are the key properties of 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one has a molecular weight of 306.33 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one is sourced from PubChem (CID 176577739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).