(2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine

C16H22ClF3N2 — CID 46244055

IUPAC(2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
SMILESC[C@H](NCC[C@]1(c2ccc(Cl)cc2)CCCNC1)C(F)(F)F
InChIInChI=1S/C16H22ClF3N2/c1-12(16(18,19)20)22-10-8-15(7-2-9-21-11-15)13-3-5-14(17)6-4-13/h3-6,12,21-22H,2,7-11H2,1H3/t12-,15+/m0/s1
InChIKeySNEPTDXDTBUIKN-SWLSCSKDSA-N
MW334.81 g/mol
LogP3.89
Rot. Bonds5

About (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine

(2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine (PubChem CID 46244055) has the molecular formula C16H22ClF3N2 and a molecular weight of 334.81 g/mol. Its IUPAC name is (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
PubChem CID46244055
Molecular FormulaC16H22ClF3N2
Molecular Weight334.81 g/mol
Exact Mass334.14
IUPAC Name(2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
SMILESC[C@H](NCC[C@]1(c2ccc(Cl)cc2)CCCNC1)C(F)(F)F
InChIInChI=1S/C16H22ClF3N2/c1-12(16(18,19)20)22-10-8-15(7-2-9-21-11-15)13-3-5-14(17)6-4-13/h3-6,12,21-22H,2,7-11H2,1H3/t12-,15+/m0/s1
InChIKeySNEPTDXDTBUIKN-SWLSCSKDSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine (CID 46244055) is (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine is C[C@H](NCC[C@]1(c2ccc(Cl)cc2)CCCNC1)C(F)(F)F.
What is the InChIKey of (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is SNEPTDXDTBUIKN-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H22ClF3N2/c1-12(16(18,19)20)22-10-8-15(7-2-9-21-11-15)13-3-5-14(17)6-4-13/h3-6,12,21-22H,2,7-11H2,1H3/t12-,15+/m0/s1.
What are the key properties of (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
(2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 334.81 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3S)-3-(4-chlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 46244055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).