1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid

C13H14ClF2NO2 — CID 115052599

IUPAC1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H14ClF2NO2/c14-9-2-1-3-10(8-9)17-6-4-13(5-7-17,11(15)16)12(18)19/h1-3,8,11H,4-7H2,(H,18,19)
InChIKeyNWYFDLIDDIZGSF-UHFFFAOYSA-N
MW289.71 g/mol
LogP3.28
Rot. Bonds3

About 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid

1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid (PubChem CID 115052599) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid
PubChem CID115052599
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H14ClF2NO2/c14-9-2-1-3-10(8-9)17-6-4-13(5-7-17,11(15)16)12(18)19/h1-3,8,11H,4-7H2,(H,18,19)
InChIKeyNWYFDLIDDIZGSF-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethyl)-1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 115050174
1-(3-chlorophenyl)azonane
CID 145391535
1-[3-chloro-5-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 110453059
[1-(3-chlorophenyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 110436800
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanol
CID 2767002
4-amino-1-(3-fluorophenyl)piperidine-4-carboxylic acid
CID 117011798
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
(1S)-1-(4-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanol
CID 7036655
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
1-(3-chlorophenyl)-4-(trifluoromethyl)piperazine
CID 174396621
2-[4-(3-chlorophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430489

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid (CID 115052599) is 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid is O=C(O)C1(C(F)F)CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is NWYFDLIDDIZGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO2/c14-9-2-1-3-10(8-9)17-6-4-13(5-7-17,11(15)16)12(18)19/h1-3,8,11H,4-7H2,(H,18,19).
What are the key properties of 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid?
1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 289.71 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(difluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 115052599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).