(1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine

C18H17F6N — CID 11256960

IUPAC(1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
SMILESC[C@H](N[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H17F6N/c1-11(13-6-4-3-5-7-13)25-12(2)14-8-15(17(19,20)21)10-16(9-14)18(22,23)24/h3-12,25H,1-2H3/t11-,12-/m0/s1
InChIKeyOHYNAAXWPNIVOJ-RYUDHWBXSA-N
MW361.33 g/mol
LogP6.14
Rot. Bonds4

About (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine

(1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine (PubChem CID 11256960) has the molecular formula C18H17F6N and a molecular weight of 361.33 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
PubChem CID11256960
Molecular FormulaC18H17F6N
Molecular Weight361.33 g/mol
Exact Mass361.13
IUPAC Name(1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
SMILESC[C@H](N[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C18H17F6N/c1-11(13-6-4-3-5-7-13)25-12(2)14-8-15(17(19,20)21)10-16(9-14)18(22,23)24/h3-12,25H,1-2H3/t11-,12-/m0/s1
InChIKeyOHYNAAXWPNIVOJ-RYUDHWBXSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.33
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine (CID 11256960) is (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine is C[C@H](N[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine?
The InChIKey is OHYNAAXWPNIVOJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H17F6N/c1-11(13-6-4-3-5-7-13)25-12(2)14-8-15(17(19,20)21)10-16(9-14)18(22,23)24/h3-12,25H,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine?
(1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine has a molecular weight of 361.33 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine is sourced from PubChem (CID 11256960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).