4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline

C15H21F3N2 — CID 83960996

IUPAC4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCC1CCCN(Cc2ccc(NCC(F)(F)F)cc2)C1
InChIInChI=1S/C15H21F3N2/c1-12-3-2-8-20(9-12)10-13-4-6-14(7-5-13)19-11-15(16,17)18/h4-7,12,19H,2-3,8-11H2,1H3
InChIKeyNEICJCDISKXVDI-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.89
Rot. Bonds4

About 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline

4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 83960996) has the molecular formula C15H21F3N2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
PubChem CID83960996
Molecular FormulaC15H21F3N2
Molecular Weight286.34 g/mol
Exact Mass286.17
IUPAC Name4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline
SMILESCC1CCCN(Cc2ccc(NCC(F)(F)F)cc2)C1
InChIInChI=1S/C15H21F3N2/c1-12-3-2-8-20(9-12)10-13-4-6-14(7-5-13)19-11-15(16,17)18/h4-7,12,19H,2-3,8-11H2,1H3
InChIKeyNEICJCDISKXVDI-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-methylpiperidin-1-yl)methyl]anilino]ethanethiol
CID 83960967
N-(cyclopropylmethyl)-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 83960979
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
CID 158164357
N'-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]hexane-1,6-diamine
CID 83960954
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine
CID 83960955
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
2-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105346515
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
1-benzyl-3-methylpiperidine
CID 2794856
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline (CID 83960996) is 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline is CC1CCCN(Cc2ccc(NCC(F)(F)F)cc2)C1.
What is the InChIKey of 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is NEICJCDISKXVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2/c1-12-3-2-8-20(9-12)10-13-4-6-14(7-5-13)19-11-15(16,17)18/h4-7,12,19H,2-3,8-11H2,1H3.
What are the key properties of 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline?
4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 286.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylpiperidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 83960996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).