3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine

C12H15Cl2F2N3 — CID 153360486

IUPAC3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
SMILESCNc1cc(Cl)c(N2CCC(F)(F)CC2)c(Cl)c1N
InChIInChI=1S/C12H15Cl2F2N3/c1-18-8-6-7(13)11(9(14)10(8)17)19-4-2-12(15,16)3-5-19/h6,18H,2-5,17H2,1H3
InChIKeyHSWMRXOUTQPUHF-UHFFFAOYSA-N
MW310.18 g/mol
LogP3.85
Rot. Bonds2

About 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine

3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine (PubChem CID 153360486) has the molecular formula C12H15Cl2F2N3 and a molecular weight of 310.18 g/mol. Its IUPAC name is 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
PubChem CID153360486
Molecular FormulaC12H15Cl2F2N3
Molecular Weight310.18 g/mol
Exact Mass309.06
IUPAC Name3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
SMILESCNc1cc(Cl)c(N2CCC(F)(F)CC2)c(Cl)c1N
InChIInChI=1S/C12H15Cl2F2N3/c1-18-8-6-7(13)11(9(14)10(8)17)19-4-2-12(15,16)3-5-19/h6,18H,2-5,17H2,1H3
InChIKeyHSWMRXOUTQPUHF-UHFFFAOYSA-N
XLogP3.85
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-5-fluoro-4-piperazin-1-ylaniline
CID 19606804
4-chloro-N-methyl-2-nitro-5-(3-(trifluoromethyl)piperidin-1-yl)aniline
CID 44120642
4-Chloro-N-methyl-2-nitro-5-(4-trifluoromethyl-piperidin-1-yl)aniline
CID 44120655
5-Chloro-4-fluoro-2-(4-methylpiperazin-1-yl)aniline
CID 66079118
5-Chloro-2-methylamino-4-(4-(4-trifluoromethylphenyl)piperazin-1-yl)aniline
CID 67957679
5-Chloro-2-methylamino-4-(3-(trifluoromethyl)piperidin-1-yl)aniline
CID 67957692
4-Chloro-2-amino-5-(4-trifluoromethyl-piperidin-1-yl)aniline
CID 67957699
4-Chloro-2-methylamino-5-(4-trifluoromethyl-piperidin-1-yl)aniline
CID 67957790
5-Chloro-2-methylamino-4-(4-fluoropiperidin-1-yl)-aniline
CID 67957985
4-Chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine dihydrochloride
CID 67958019
4-Chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine
CID 67958020
5-Chloro-2-methylamino-4-(4-trifluoromethyl-piperidin-1-yl)aniline
CID 67958171

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine (CID 153360486) is 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine is CNc1cc(Cl)c(N2CCC(F)(F)CC2)c(Cl)c1N.
What is the InChIKey of 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
The InChIKey is HSWMRXOUTQPUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2F2N3/c1-18-8-6-7(13)11(9(14)10(8)17)19-4-2-12(15,16)3-5-19/h6,18H,2-5,17H2,1H3.
What are the key properties of 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine?
3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine has a molecular weight of 310.18 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 153360486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).