N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine

C14H13F2N3O2 — CID 133474672

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1ccc(C(F)F)cc1
InChIInChI=1S/C14H13F2N3O2/c1-9-6-12(19(20)21)8-18-14(9)17-7-10-2-4-11(5-3-10)13(15)16/h2-6,8,13H,7H2,1H3,(H,17,18)
InChIKeyHGAPUCUGDLAOJP-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.85
Rot. Bonds5

About N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine

N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine (PubChem CID 133474672) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
PubChem CID133474672
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1ccc(C(F)F)cc1
InChIInChI=1S/C14H13F2N3O2/c1-9-6-12(19(20)21)8-18-14(9)17-7-10-2-4-11(5-3-10)13(15)16/h2-6,8,13H,7H2,1H3,(H,17,18)
InChIKeyHGAPUCUGDLAOJP-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
N-(furan-3-ylmethyl)-3-methyl-5-nitropyridin-2-amine
CID 113234160
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine
CID 71996114
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133380091

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine (CID 133474672) is N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCc1ccc(C(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine?
The InChIKey is HGAPUCUGDLAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-9-6-12(19(20)21)8-18-14(9)17-7-10-2-4-11(5-3-10)13(15)16/h2-6,8,13H,7H2,1H3,(H,17,18).
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine?
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine has a molecular weight of 293.27 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133474672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).