(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine

C20H30ClF3N2 — CID 171771109

IUPAC(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@]1(CCc2cc(Cl)cc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1
InChIInChI=1S/C20H30ClF3N2/c1-18(2,3)26-10-6-8-19(14-26,25(4)5)9-7-15-11-16(20(22,23)24)13-17(21)12-15/h11-13H,6-10,14H2,1-5H3/t19-/m0/s1
InChIKeyLHASARYJJGMFQR-IBGZPJMESA-N
MW390.92 g/mol
LogP5.49
Rot. Bonds4

About (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine

(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine (PubChem CID 171771109) has the molecular formula C20H30ClF3N2 and a molecular weight of 390.92 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
PubChem CID171771109
Molecular FormulaC20H30ClF3N2
Molecular Weight390.92 g/mol
Exact Mass390.20
IUPAC Name(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
SMILESCN(C)[C@]1(CCc2cc(Cl)cc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1
InChIInChI=1S/C20H30ClF3N2/c1-18(2,3)26-10-6-8-19(14-26,25(4)5)9-7-15-11-16(20(22,23)24)13-17(21)12-15/h11-13H,6-10,14H2,1-5H3/t19-/m0/s1
InChIKeyLHASARYJJGMFQR-IBGZPJMESA-N
XLogP5.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.92
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-tert-butyl-3-[2-[3-[2-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
CID 175628417
3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine
CID 167488057
(3S)-1-tert-butyl-N,N-dimethyl-3-(2-phenylethyl)piperidin-3-amine
CID 171771140
(3R)-1-tert-butyl-N-methyl-N-[(3S)-oxolan-3-yl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-amine
CID 171771106
1-[8-[2-[3-chloro-5-(trifluoromethyl)phenyl]acetyl]-1,8-diazaspiro[3.5]nonan-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 171678023
4-[3-[3-chloro-5-(trifluoromethyl)phenyl]propyl]morpholine
CID 170869712
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
1-chloro-3-ethyl-5-(trifluoromethyl)benzene;N,N-dimethylpiperidin-1-id-3-amine;vanadium
CID 167488419
2-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120908041
(3S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-1-ium-3-amine
CID 167488189
(2S)-1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine
CID 120839203
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
The IUPAC name of (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine (CID 171771109) is (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine.
What is the SMILES notation for (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
The canonical SMILES for (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine is CN(C)[C@]1(CCc2cc(Cl)cc(C(F)(F)F)c2)CCCN(C(C)(C)C)C1.
What is the InChIKey of (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
The InChIKey is LHASARYJJGMFQR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30ClF3N2/c1-18(2,3)26-10-6-8-19(14-26,25(4)5)9-7-15-11-16(20(22,23)24)13-17(21)12-15/h11-13H,6-10,14H2,1-5H3/t19-/m0/s1.
What are the key properties of (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine?
(3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine has a molecular weight of 390.92 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-N,N-dimethylpiperidin-3-amine is sourced from PubChem (CID 171771109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).