(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine

C14H14F2N2 — CID 28654981

IUPAC(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1c(F)cccc1F)c1cccnc1
InChIInChI=1S/C14H14F2N2/c1-10(11-4-3-7-17-8-11)18-9-12-13(15)5-2-6-14(12)16/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyDVBKKFQXSKODAP-JTQLQIEISA-N
MW248.28 g/mol
LogP3.21
Rot. Bonds4

About (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine

(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 28654981) has the molecular formula C14H14F2N2 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine
PubChem CID28654981
Molecular FormulaC14H14F2N2
Molecular Weight248.28 g/mol
Exact Mass248.11
IUPAC Name(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1c(F)cccc1F)c1cccnc1
InChIInChI=1S/C14H14F2N2/c1-10(11-4-3-7-17-8-11)18-9-12-13(15)5-2-6-14(12)16/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyDVBKKFQXSKODAP-JTQLQIEISA-N
XLogP3.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732
(1R)-N-[[4-(difluoromethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 115524164
(1S)-N-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376003
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-pyridin-3-ylethanamine
CID 43183550
N-(pyrazin-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62762497
2,2,2-trifluoro-N-(1-pyridin-3-ylethyl)ethanamine
CID 24694524
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
(1S)-N-[(2,3-dichlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655829
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 106699718
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine (CID 28654981) is (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine is C[C@H](NCc1c(F)cccc1F)c1cccnc1.
What is the InChIKey of (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is DVBKKFQXSKODAP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F2N2/c1-10(11-4-3-7-17-8-11)18-9-12-13(15)5-2-6-14(12)16/h2-8,10,18H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine?
(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 248.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 28654981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).