1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one

C9H10Cl2F2O — CID 139626227

IUPAC1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one
SMILESO=C(C(Cl)C1(F)CC1)C(Cl)C1(F)CC1
InChIInChI=1S/C9H10Cl2F2O/c10-6(8(12)1-2-8)5(14)7(11)9(13)3-4-9/h6-7H,1-4H2
InChIKeyXPPORINCYGMGBY-UHFFFAOYSA-N
MW243.08 g/mol
LogP2.77
Rot. Bonds4

About 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one

1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one (PubChem CID 139626227) has the molecular formula C9H10Cl2F2O and a molecular weight of 243.08 g/mol. Its IUPAC name is 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one.

Molecular Properties

Compound Name1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one
PubChem CID139626227
Molecular FormulaC9H10Cl2F2O
Molecular Weight243.08 g/mol
Exact Mass242.01
IUPAC Name1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one
SMILESO=C(C(Cl)C1(F)CC1)C(Cl)C1(F)CC1
InChIInChI=1S/C9H10Cl2F2O/c10-6(8(12)1-2-8)5(14)7(11)9(13)3-4-9/h6-7H,1-4H2
InChIKeyXPPORINCYGMGBY-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

amino-(1-fluorocyclopropyl)methanol
CID 167147774
2,2-dichloro-1-(1-chlorocyclopropyl)ethanone
CID 147495855
methyl 2-amino-2-(1-fluorocyclohexyl)acetate
CID 13204388
ethyl 2-(1-fluorocyclopentyl)-2-hydroxyacetate
CID 12728534
1,2-difluorocyclopentane-1-carbonyl chloride
CID 87187627
2-(1-fluorocyclopropyl)propanal
CID 105427071
1-propan-2-ylcyclopropane-1-carbonyl chloride
CID 139221862
carbonochloridic acid;1-chloro-1,2,2-trifluorocyclobutane
CID 119097091
1,2,2,3,3,4,4,5,5-nonafluorocyclopentane-1-carbonyl chloride
CID 141293641
trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride
CID 45081433
(2S)-2-amino-2-(4-fluorooxan-4-yl)acetic acid
CID 129392140
2-(4-fluorothian-4-yl)propanoic acid
CID 105446135

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one?
The IUPAC name of 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one (CID 139626227) is 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one.
What is the SMILES notation for 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one?
The canonical SMILES for 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one is O=C(C(Cl)C1(F)CC1)C(Cl)C1(F)CC1.
What is the InChIKey of 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one?
The InChIKey is XPPORINCYGMGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2F2O/c10-6(8(12)1-2-8)5(14)7(11)9(13)3-4-9/h6-7H,1-4H2.
What are the key properties of 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one?
1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one has a molecular weight of 243.08 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-1,3-bis(1-fluorocyclopropyl)propan-2-one is sourced from PubChem (CID 139626227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).