1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid

C12H10F4O3 — CID 170907287

IUPAC1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(OC(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C12H10F4O3/c13-10(14)19-8-3-1-2-7(4-8)11(9(17)18)5-12(15,16)6-11/h1-4,10H,5-6H2,(H,17,18)
InChIKeyMTEBWJCKZMTDIQ-UHFFFAOYSA-N
MW278.20 g/mol
LogP3.04
Rot. Bonds4

About 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid

1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 170907287) has the molecular formula C12H10F4O3 and a molecular weight of 278.20 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID170907287
Molecular FormulaC12H10F4O3
Molecular Weight278.20 g/mol
Exact Mass278.06
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(OC(F)F)c2)CC(F)(F)C1
InChIInChI=1S/C12H10F4O3/c13-10(14)19-8-3-1-2-7(4-8)11(9(17)18)5-12(15,16)6-11/h1-4,10H,5-6H2,(H,17,18)
InChIKeyMTEBWJCKZMTDIQ-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-methoxyphenyl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65016675
N-[3-(difluoromethoxy)phenyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55742350
1-[3-(difluoromethoxy)phenyl]-3-[(1-phenylcyclopropyl)methyl]urea
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CID 43332655
5-(3-fluorophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008380
1-(3-bromophenyl)-3,3-difluorocyclobutane-1-carbohydrazide
CID 155749454
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
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difluoromethoxybenzene;ethane
CID 142246454

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid (CID 170907287) is 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid is O=C(O)C1(c2cccc(OC(F)F)c2)CC(F)(F)C1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is MTEBWJCKZMTDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O3/c13-10(14)19-8-3-1-2-7(4-8)11(9(17)18)5-12(15,16)6-11/h1-4,10H,5-6H2,(H,17,18).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 278.20 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 170907287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).