(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine

C21H21ClFNO — CID 1289419

IUPAC(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
SMILESC[C@@H](NCC[C@@H](c1ccc(F)cc1)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFNO/c1-15(16-4-8-18(22)9-5-16)24-13-12-20(21-3-2-14-25-21)17-6-10-19(23)11-7-17/h2-11,14-15,20,24H,12-13H2,1H3/t15-,20+/m1/s1
InChIKeyJNVARXLKKHHXCB-QRWLVFNGSA-N
MW357.86 g/mol
LogP5.94
Rot. Bonds7

About (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine

(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine (PubChem CID 1289419) has the molecular formula C21H21ClFNO and a molecular weight of 357.86 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
PubChem CID1289419
Molecular FormulaC21H21ClFNO
Molecular Weight357.86 g/mol
Exact Mass357.13
IUPAC Name(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
SMILESC[C@@H](NCC[C@@H](c1ccc(F)cc1)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFNO/c1-15(16-4-8-18(22)9-5-16)24-13-12-20(21-3-2-14-25-21)17-6-10-19(23)11-7-17/h2-11,14-15,20,24H,12-13H2,1H3/t15-,20+/m1/s1
InChIKeyJNVARXLKKHHXCB-QRWLVFNGSA-N
XLogP5.94
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.86
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
The IUPAC name of (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine (CID 1289419) is (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine.
What is the SMILES notation for (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
The canonical SMILES for (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine is C[C@@H](NCC[C@@H](c1ccc(F)cc1)c1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
The InChIKey is JNVARXLKKHHXCB-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H21ClFNO/c1-15(16-4-8-18(22)9-5-16)24-13-12-20(21-3-2-14-25-21)17-6-10-19(23)11-7-17/h2-11,14-15,20,24H,12-13H2,1H3/t15-,20+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
(3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine has a molecular weight of 357.86 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine is sourced from PubChem (CID 1289419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).