N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline

C18H18F3N3O3 — CID 133360267

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCC2CCN(c3ccc(F)c(F)c3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H18F3N3O3/c1-27-18-8-16(17(24(25)26)7-15(18)21)22-9-11-4-5-23(10-11)12-2-3-13(19)14(20)6-12/h2-3,6-8,11,22H,4-5,9-10H2,1H3
InChIKeyPLZXDYFITVPTPT-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.96
Rot. Bonds6

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline (PubChem CID 133360267) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
PubChem CID133360267
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCC2CCN(c3ccc(F)c(F)c3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H18F3N3O3/c1-27-18-8-16(17(24(25)26)7-15(18)21)22-9-11-4-5-23(10-11)12-2-3-13(19)14(20)6-12/h2-3,6-8,11,22H,4-5,9-10H2,1H3
InChIKeyPLZXDYFITVPTPT-UHFFFAOYSA-N
XLogP3.96
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.96
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

methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 55081581
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
1-[(3,4-difluorophenyl)methyl]-N-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133359874
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
1-cyclopropyl-N'-(4-fluoro-5-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 115301540
4-fluoro-5-methoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 133374055
1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
CID 133360064
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline (CID 133360267) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline is COc1cc(NCC2CCN(c3ccc(F)c(F)c3)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
The InChIKey is PLZXDYFITVPTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-27-18-8-16(17(24(25)26)7-15(18)21)22-9-11-4-5-23(10-11)12-2-3-13(19)14(20)6-12/h2-3,6-8,11,22H,4-5,9-10H2,1H3.
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline has a molecular weight of 381.35 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133360267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).