(1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine

C18H16F2N2O — CID 97231484

IUPAC(1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](N[C@H](c1cccnc1)c1ccc(F)c(F)c1)c1ccco1
InChIInChI=1S/C18H16F2N2O/c1-12(17-5-3-9-23-17)22-18(14-4-2-8-21-11-14)13-6-7-15(19)16(20)10-13/h2-12,18,22H,1H3/t12-,18-/m0/s1
InChIKeyKKZMMPPJNGWWSY-SGTLLEGYSA-N
MW314.34 g/mol
LogP4.39
Rot. Bonds5

About (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine

(1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine (PubChem CID 97231484) has the molecular formula C18H16F2N2O and a molecular weight of 314.34 g/mol. Its IUPAC name is (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine
PubChem CID97231484
Molecular FormulaC18H16F2N2O
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine
SMILESC[C@H](N[C@H](c1cccnc1)c1ccc(F)c(F)c1)c1ccco1
InChIInChI=1S/C18H16F2N2O/c1-12(17-5-3-9-23-17)22-18(14-4-2-8-21-11-14)13-6-7-15(19)16(20)10-13/h2-12,18,22H,1H3/t12-,18-/m0/s1
InChIKeyKKZMMPPJNGWWSY-SGTLLEGYSA-N
XLogP4.39
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(R)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine
CID 97231486
N-[(1R)-1-(furan-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81402901
[(3,4-difluorophenyl)-pyridin-3-ylmethyl]hydrazine
CID 105196161
1-(3-bromo-4-fluorophenyl)-N-[(1R)-1-(furan-2-yl)ethyl]ethanamine
CID 81403303
(1R)-1-(furan-2-yl)-N-[furan-2-yl(phenyl)methyl]ethanamine
CID 81402613
1-(3-bromo-4-fluorophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43768152
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921
N-[(3,4-difluorophenyl)-(furan-2-yl)methyl]propan-1-amine
CID 43496452
N-[(1R)-1-(furan-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81403686
1-(4-chlorophenyl)-N-[(1R)-1-(furan-2-yl)ethyl]ethanamine
CID 81403869
(1S)-N-[1-(furan-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405518
1-(4-fluorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81406480

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine (CID 97231484) is (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine is C[C@H](N[C@H](c1cccnc1)c1ccc(F)c(F)c1)c1ccco1.
What is the InChIKey of (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine?
The InChIKey is KKZMMPPJNGWWSY-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H16F2N2O/c1-12(17-5-3-9-23-17)22-18(14-4-2-8-21-11-14)13-6-7-15(19)16(20)10-13/h2-12,18,22H,1H3/t12-,18-/m0/s1.
What are the key properties of (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine?
(1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine has a molecular weight of 314.34 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(S)-(3,4-difluorophenyl)-pyridin-3-ylmethyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 97231484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).