2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile

C7H10F2N2O2 — CID 160988766

IUPAC2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCNC1.O=C(O)C(F)F
InChIInChI=1S/C5H8N2.C2H2F2O2/c6-3-5-1-2-7-4-5;3-1(4)2(5)6/h5,7H,1-2,4H2;1H,(H,5,6)/t5-;/m1./s1
InChIKeyTUIMZRDIQKMKRW-NUBCRITNSA-N
MW192.16 g/mol
LogP0.46
Rot. Bonds1

About 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile

2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile (PubChem CID 160988766) has the molecular formula C7H10F2N2O2 and a molecular weight of 192.16 g/mol. Its IUPAC name is 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile
PubChem CID160988766
Molecular FormulaC7H10F2N2O2
Molecular Weight192.16 g/mol
Exact Mass192.07
IUPAC Name2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCNC1.O=C(O)C(F)F
InChIInChI=1S/C5H8N2.C2H2F2O2/c6-3-5-1-2-7-4-5;3-1(4)2(5)6/h5,7H,1-2,4H2;1H,(H,5,6)/t5-;/m1./s1
InChIKeyTUIMZRDIQKMKRW-NUBCRITNSA-N
XLogP0.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid
CID 172679647
3,3-dimethyl-2-pyrrolidin-3-ylbutanoic acid
CID 69238948
3-fluoropyrrolidine;2,2,2-trifluoroacetic acid
CID 155896849
(4R)-azepane-4-carbonitrile;hydrochloride
CID 171641118
2,2-difluoro-1-morpholin-2-ylethanone;hydrate;hydrochloride
CID 172639710
tert-butyl formate;piperidine-3-carbonitrile
CID 174775296
(3S)-pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 172762354
(2S)-azetidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 174211158
(2R)-3-methyl-2-[methyl-[(3S)-pyrrolidine-3-carbonyl]amino]butanoic acid
CID 164886400
ethyl (2S)-2-fluoro-2-[(3S)-pyrrolidin-3-yl]acetate
CID 125086128
2-(pyrrolidin-3-ylamino)propanoic acid
CID 66810239
2,2-difluoro-N-[(3S)-pyrrolidin-3-yl]propanamide
CID 131131747

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile?
The IUPAC name of 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile (CID 160988766) is 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile.
What is the SMILES notation for 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile?
The canonical SMILES for 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile is N#C[C@H]1CCNC1.O=C(O)C(F)F.
What is the InChIKey of 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile?
The InChIKey is TUIMZRDIQKMKRW-NUBCRITNSA-N. The full InChI is InChI=1S/C5H8N2.C2H2F2O2/c6-3-5-1-2-7-4-5;3-1(4)2(5)6/h5,7H,1-2,4H2;1H,(H,5,6)/t5-;/m1./s1.
What are the key properties of 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile?
2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile has a molecular weight of 192.16 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroacetic acid;(3S)-pyrrolidine-3-carbonitrile is sourced from PubChem (CID 160988766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).