4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile

C19H18ClFN4O2 — CID 133431271

IUPAC4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile
SMILESCN1CCC(CNc2ccc(C#N)cc2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN4O2/c1-24-7-6-14(19(24)13-3-4-15(20)16(21)9-13)11-23-17-5-2-12(10-22)8-18(17)25(26)27/h2-5,8-9,14,19,23H,6-7,11H2,1H3
InChIKeyOUHZXBSVIKTEIU-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.36
Rot. Bonds5

About 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile

4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile (PubChem CID 133431271) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile
PubChem CID133431271
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile
SMILESCN1CCC(CNc2ccc(C#N)cc2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H18ClFN4O2/c1-24-7-6-14(19(24)13-3-4-15(20)16(21)9-13)11-23-17-5-2-12(10-22)8-18(17)25(26)27/h2-5,8-9,14,19,23H,6-7,11H2,1H3
InChIKeyOUHZXBSVIKTEIU-UHFFFAOYSA-N
XLogP4.36
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.36
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

7-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137272346
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414624
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133431275
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-[(2-hydroxycyclopentyl)methyl]urea
CID 154834983
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea
CID 146084811
6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 133431290
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile (CID 133431271) is 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile is CN1CCC(CNc2ccc(C#N)cc2[N+](=O)[O-])C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile?
The InChIKey is OUHZXBSVIKTEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-24-7-6-14(19(24)13-3-4-15(20)16(21)9-13)11-23-17-5-2-12(10-22)8-18(17)25(26)27/h2-5,8-9,14,19,23H,6-7,11H2,1H3.
What are the key properties of 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile?
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile has a molecular weight of 388.83 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133431271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).