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

C16H21ClF4N2 — CID 46244410

IUPAC(2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
SMILESC[C@H](NCC[C@]1(c2ccc(F)c(Cl)c2)CCCNC1)C(F)(F)F
InChIInChI=1S/C16H21ClF4N2/c1-11(16(19,20)21)23-8-6-15(5-2-7-22-10-15)12-3-4-14(18)13(17)9-12/h3-4,9,11,22-23H,2,5-8,10H2,1H3/t11-,15+/m0/s1
InChIKeyGUGRPZDDZXQKPE-XHDPSFHLSA-N
MW352.80 g/mol
LogP4.03
Rot. Bonds5

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

(2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine (PubChem CID 46244410) has the molecular formula C16H21ClF4N2 and a molecular weight of 352.80 g/mol. Its IUPAC name is (2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
PubChem CID46244410
Molecular FormulaC16H21ClF4N2
Molecular Weight352.80 g/mol
Exact Mass352.13
IUPAC Name(2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine
SMILESC[C@H](NCC[C@]1(c2ccc(F)c(Cl)c2)CCCNC1)C(F)(F)F
InChIInChI=1S/C16H21ClF4N2/c1-11(16(19,20)21)23-8-6-15(5-2-7-22-10-15)12-3-4-14(18)13(17)9-12/h3-4,9,11,22-23H,2,5-8,10H2,1H3/t11-,15+/m0/s1
InChIKeyGUGRPZDDZXQKPE-XHDPSFHLSA-N
XLogP4.03
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 54.03
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-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of (2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine (CID 46244410) is (2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for (2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for (2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine is C[C@H](NCC[C@]1(c2ccc(F)c(Cl)c2)CCCNC1)C(F)(F)F.
What is the InChIKey of (2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is GUGRPZDDZXQKPE-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H21ClF4N2/c1-11(16(19,20)21)23-8-6-15(5-2-7-22-10-15)12-3-4-14(18)13(17)9-12/h3-4,9,11,22-23H,2,5-8,10H2,1H3/t11-,15+/m0/s1.
What are the key properties of (2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine?
(2S)-N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 352.80 g/mol, XLogP of 4.03, 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-(3-chloro-4-fluorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 46244410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).