1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine

C19H20F3N3O3 — CID 133359874

IUPAC1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(NC2CCN(Cc3ccc(F)c(F)c3)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H20F3N3O3/c1-28-19-10-17(18(25(26)27)9-16(19)22)23-13-4-6-24(7-5-13)11-12-2-3-14(20)15(21)8-12/h2-3,8-10,13,23H,4-7,11H2,1H3
InChIKeyLSSIULKOSSDBRG-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.10
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine

1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine (PubChem CID 133359874) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
PubChem CID133359874
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
SMILESCOc1cc(NC2CCN(Cc3ccc(F)c(F)c3)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H20F3N3O3/c1-28-19-10-17(18(25(26)27)9-16(19)22)23-13-4-6-24(7-5-13)11-12-2-3-14(20)15(21)8-12/h2-3,8-10,13,23H,4-7,11H2,1H3
InChIKeyLSSIULKOSSDBRG-UHFFFAOYSA-N
XLogP4.10
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[3-(4-fluoro-5-methoxy-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366614
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 2981366
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(2-methoxyphenyl)urea
CID 87008877
1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 55829837
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360267
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
6-chloro-4-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 55829581
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
2-N-(4-fluoro-5-methoxy-2-nitrophenyl)cyclohexane-1,2-diamine
CID 63597632

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine (CID 133359874) is 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine is COc1cc(NC2CCN(Cc3ccc(F)c(F)c3)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The InChIKey is LSSIULKOSSDBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-28-19-10-17(18(25(26)27)9-16(19)22)23-13-4-6-24(7-5-13)11-12-2-3-14(20)15(21)8-12/h2-3,8-10,13,23H,4-7,11H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine has a molecular weight of 395.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 133359874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).