(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine

C14H13F2N3O2 — CID 81391936

IUPAC(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1cc([N+](=O)[O-])c(F)cc1F)c1cccnc1
InChIInChI=1S/C14H13F2N3O2/c1-9(10-3-2-4-17-7-10)18-8-11-5-14(19(20)21)13(16)6-12(11)15/h2-7,9,18H,8H2,1H3/t9-/m0/s1
InChIKeyKSJUXJGOKMLSJB-VIFPVBQESA-N
MW293.27 g/mol
LogP3.12
Rot. Bonds5

About (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine

(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 81391936) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
PubChem CID81391936
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@H](NCc1cc([N+](=O)[O-])c(F)cc1F)c1cccnc1
InChIInChI=1S/C14H13F2N3O2/c1-9(10-3-2-4-17-7-10)18-8-11-5-14(19(20)21)13(16)6-12(11)15/h2-7,9,18H,8H2,1H3/t9-/m0/s1
InChIKeyKSJUXJGOKMLSJB-VIFPVBQESA-N
XLogP3.12
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840986
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 66101998
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
3-fluoro-4-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 62681449
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28654981
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
(1R)-N-[(2-chloro-5-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 102615860
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine (CID 81391936) is (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine is C[C@H](NCc1cc([N+](=O)[O-])c(F)cc1F)c1cccnc1.
What is the InChIKey of (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is KSJUXJGOKMLSJB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-9(10-3-2-4-17-7-10)18-8-11-5-14(19(20)21)13(16)6-12(11)15/h2-7,9,18H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine?
(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 293.27 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 81391936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).