(2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine

C13H18F4N2 — CID 165141698

IUPAC(2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine
SMILESFC1=CCC(F)C([C@@H]2C[C@H](NCC(F)F)CCN2)=C1
InChIInChI=1S/C13H18F4N2/c14-8-1-2-11(15)10(5-8)12-6-9(3-4-18-12)19-7-13(16)17/h1,5,9,11-13,18-19H,2-4,6-7H2/t9-,11?,12+/m1/s1
InChIKeyAOQPMKJTFGUNNY-DGHCKJRHSA-N
MW278.29 g/mol
LogP2.48
Rot. Bonds4

About (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine

(2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine (PubChem CID 165141698) has the molecular formula C13H18F4N2 and a molecular weight of 278.29 g/mol. Its IUPAC name is (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine.

Molecular Properties

Compound Name(2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine
PubChem CID165141698
Molecular FormulaC13H18F4N2
Molecular Weight278.29 g/mol
Exact Mass278.14
IUPAC Name(2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine
SMILESFC1=CCC(F)C([C@@H]2C[C@H](NCC(F)F)CCN2)=C1
InChIInChI=1S/C13H18F4N2/c14-8-1-2-11(15)10(5-8)12-6-9(3-4-18-12)19-7-13(16)17/h1,5,9,11-13,18-19H,2-4,6-7H2/t9-,11?,12+/m1/s1
InChIKeyAOQPMKJTFGUNNY-DGHCKJRHSA-N
XLogP2.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Fluorocyclohexen-1-yl)-1,2,3,4,8,8a-hexahydroquinolin-6-amine
CID 69620460
2-(4,6-Difluorocyclohexa-1,3-dien-1-yl)piperazine
CID 69965134
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-methylpiperidin-4-amine
CID 70325320
2-[(6S)-4,6-difluorocyclohexa-1,3-dien-1-yl]piperazine
CID 118312470
2-(2,5-Difluorohexa-2,4-dien-3-yl)piperidine
CID 123481461
3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine
CID 134408941
(3S,4R)-3-fluoro-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-amine
CID 137547838
N-(cyclohexylmethyl)-N-[[4-fluoro-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-amine
CID 142906927
2-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-6-prop-2-enylpiperidine
CID 143857695
2-fluoro-7-methyl-2,3,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]quinoline
CID 144089882
3-(1,2,3,6-tetrahydropyridin-4-yl)-6-(trifluoromethyl)-7,7a-dihydro-1H-indole
CID 144855036
ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine
CID 144962807

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine?
The IUPAC name of (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine (CID 165141698) is (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine.
What is the SMILES notation for (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine?
The canonical SMILES for (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine is FC1=CCC(F)C([C@@H]2C[C@H](NCC(F)F)CCN2)=C1.
What is the InChIKey of (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine?
The InChIKey is AOQPMKJTFGUNNY-DGHCKJRHSA-N. The full InChI is InChI=1S/C13H18F4N2/c14-8-1-2-11(15)10(5-8)12-6-9(3-4-18-12)19-7-13(16)17/h1,5,9,11-13,18-19H,2-4,6-7H2/t9-,11?,12+/m1/s1.
What are the key properties of (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine?
(2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine has a molecular weight of 278.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3,6-difluorocyclohexa-1,3-dien-1-yl)-N-(2,2-difluoroethyl)piperidin-4-amine is sourced from PubChem (CID 165141698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).