(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid

C12H10F5NO3 — CID 176656748

IUPAC(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](Oc2ccc(F)c(C(F)F)c2)C(F)(F)C1
InChIInChI=1S/C12H10F5NO3/c13-8-2-1-6(3-7(8)10(14)15)21-9-4-18(11(19)20)5-12(9,16)17/h1-3,9-10H,4-5H2,(H,19,20)/t9-/m0/s1
InChIKeyOYUHDQNPCZMZHV-VIFPVBQESA-N
MW311.21 g/mol
LogP3.14
Rot. Bonds3

About (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid

(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid (PubChem CID 176656748) has the molecular formula C12H10F5NO3 and a molecular weight of 311.21 g/mol. Its IUPAC name is (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid
PubChem CID176656748
Molecular FormulaC12H10F5NO3
Molecular Weight311.21 g/mol
Exact Mass311.06
IUPAC Name(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](Oc2ccc(F)c(C(F)F)c2)C(F)(F)C1
InChIInChI=1S/C12H10F5NO3/c13-8-2-1-6(3-7(8)10(14)15)21-9-4-18(11(19)20)5-12(9,16)17/h1-3,9-10H,4-5H2,(H,19,20)/t9-/m0/s1
InChIKeyOYUHDQNPCZMZHV-VIFPVBQESA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoro-1-propan-2-ylpyrrolidine
CID 157032685
3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521650
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521557
1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
CID 131320765
(4S)-4-[3-(difluoromethoxy)-4-fluorophenoxy]-3,3-difluoropyrrolidine
CID 170709406
3-[3-(difluoromethoxy)-4-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70654668
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
[3-(4-fluoro-3-methylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 134794607
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
3-(3,4-difluorophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 66345004

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid (CID 176656748) is (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](Oc2ccc(F)c(C(F)F)c2)C(F)(F)C1.
What is the InChIKey of (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is OYUHDQNPCZMZHV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10F5NO3/c13-8-2-1-6(3-7(8)10(14)15)21-9-4-18(11(19)20)5-12(9,16)17/h1-3,9-10H,4-5H2,(H,19,20)/t9-/m0/s1.
What are the key properties of (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid?
(4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 311.21 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(difluoromethyl)-4-fluorophenoxy]-3,3-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 176656748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).