(3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine

C16H22ClF3N2 — CID 11494449

IUPAC(3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCCCC[C@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1N
InChIInChI=1S/C16H22ClF3N2/c1-2-3-4-11-10-22(8-7-15(11)21)12-5-6-14(17)13(9-12)16(18,19)20/h5-6,9,11,15H,2-4,7-8,10,21H2,1H3/t11-,15+/m0/s1
InChIKeyONVTUIYGLSRBSW-XHDPSFHLSA-N
MW334.81 g/mol
LogP4.70
Rot. Bonds4

About (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine

(3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 11494449) has the molecular formula C16H22ClF3N2 and a molecular weight of 334.81 g/mol. Its IUPAC name is (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID11494449
Molecular FormulaC16H22ClF3N2
Molecular Weight334.81 g/mol
Exact Mass334.14
IUPAC Name(3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESCCCC[C@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1N
InChIInChI=1S/C16H22ClF3N2/c1-2-3-4-11-10-22(8-7-15(11)21)12-5-6-14(17)13(9-12)16(18,19)20/h5-6,9,11,15H,2-4,7-8,10,21H2,1H3/t11-,15+/m0/s1
InChIKeyONVTUIYGLSRBSW-XHDPSFHLSA-N
XLogP4.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine (CID 11494449) is (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine is CCCC[C@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1N.
What is the InChIKey of (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is ONVTUIYGLSRBSW-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H22ClF3N2/c1-2-3-4-11-10-22(8-7-15(11)21)12-5-6-14(17)13(9-12)16(18,19)20/h5-6,9,11,15H,2-4,7-8,10,21H2,1H3/t11-,15+/m0/s1.
What are the key properties of (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
(3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 334.81 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-butyl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 11494449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).