acetic acid;3,3-difluoro-4-phenylpyrrolidine

C12H15F2NO2 — CID 67974789

IUPACacetic acid;3,3-difluoro-4-phenylpyrrolidine
SMILESCC(=O)O.FC1(F)CNCC1c1ccccc1
InChIInChI=1S/C10H11F2N.C2H4O2/c11-10(12)7-13-6-9(10)8-4-2-1-3-5-8;1-2(3)4/h1-5,9,13H,6-7H2;1H3,(H,3,4)
InChIKeyYEJSSLHEEBEXQC-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.10
Rot. Bonds1

About acetic acid;3,3-difluoro-4-phenylpyrrolidine

acetic acid;3,3-difluoro-4-phenylpyrrolidine (PubChem CID 67974789) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is acetic acid;3,3-difluoro-4-phenylpyrrolidine.

Molecular Properties

Compound Nameacetic acid;3,3-difluoro-4-phenylpyrrolidine
PubChem CID67974789
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Nameacetic acid;3,3-difluoro-4-phenylpyrrolidine
SMILESCC(=O)O.FC1(F)CNCC1c1ccccc1
InChIInChI=1S/C10H11F2N.C2H4O2/c11-10(12)7-13-6-9(10)8-4-2-1-3-5-8;1-2(3)4/h1-5,9,13H,6-7H2;1H3,(H,3,4)
InChIKeyYEJSSLHEEBEXQC-UHFFFAOYSA-N
XLogP2.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-(Trifluoromethyl)phenyl)pyrrolidine
CID 10822557
1-(3-Trifluoromethylphenyl)-2-(2-carboxymethyl)aminopropane
CID 43670
Propionic acid, 3-(alpha-methyl-m-trifluoromethylphenethylamino)-
CID 3056725
3-[4-(Trifluoromethyl)phenyl]pyrrolidine
CID 3865706
N-benzylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948158
N-(2-phenylethyl)prop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948161
2,2,2-trifluoro-N-(2-phenylbut-3-enyl)acetamide
CID 87709355
3-[4-(Trifluoromethyl)benzyl]pyrrolidine oxalate
CID 17998818
1-Amino-2-phenylpropane, N-trifluoroacetyl-
CID 12507573
2,2,2-trifluoro-N-(3-phenylbutyl)acetamide
CID 62726748
3-(4-Methylphenyl)azetidine;2,2,2-trifluoroacetic acid
CID 155819917
3-(3-Ethylphenyl)azetidine, trifluoroacetic acid
CID 165995953

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,3-difluoro-4-phenylpyrrolidine?
The IUPAC name of acetic acid;3,3-difluoro-4-phenylpyrrolidine (CID 67974789) is acetic acid;3,3-difluoro-4-phenylpyrrolidine.
What is the SMILES notation for acetic acid;3,3-difluoro-4-phenylpyrrolidine?
The canonical SMILES for acetic acid;3,3-difluoro-4-phenylpyrrolidine is CC(=O)O.FC1(F)CNCC1c1ccccc1.
What is the InChIKey of acetic acid;3,3-difluoro-4-phenylpyrrolidine?
The InChIKey is YEJSSLHEEBEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N.C2H4O2/c11-10(12)7-13-6-9(10)8-4-2-1-3-5-8;1-2(3)4/h1-5,9,13H,6-7H2;1H3,(H,3,4).
What are the key properties of acetic acid;3,3-difluoro-4-phenylpyrrolidine?
acetic acid;3,3-difluoro-4-phenylpyrrolidine has a molecular weight of 243.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,3-difluoro-4-phenylpyrrolidine is sourced from PubChem (CID 67974789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).