(3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine

C14H15ClF2N2O — CID 135471423

IUPAC(3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine
SMILESCOc1ccc(/N=C(/C=C2/CCCN2)C(F)(F)Cl)cc1
InChIInChI=1S/C14H15ClF2N2O/c1-20-12-6-4-10(5-7-12)19-13(14(15,16)17)9-11-3-2-8-18-11/h4-7,9,18H,2-3,8H2,1H3/b11-9-,19-13-
InChIKeyFTJCXNDVSLMKFO-NHJGUPFESA-N
MW300.74 g/mol
LogP3.87
Rot. Bonds4

About (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine

(3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine (PubChem CID 135471423) has the molecular formula C14H15ClF2N2O and a molecular weight of 300.74 g/mol. Its IUPAC name is (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine.

Molecular Properties

Compound Name(3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine
PubChem CID135471423
Molecular FormulaC14H15ClF2N2O
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name(3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine
SMILESCOc1ccc(/N=C(/C=C2/CCCN2)C(F)(F)Cl)cc1
InChIInChI=1S/C14H15ClF2N2O/c1-20-12-6-4-10(5-7-12)19-13(14(15,16)17)9-11-3-2-8-18-11/h4-7,9,18H,2-3,8H2,1H3/b11-9-,19-13-
InChIKeyFTJCXNDVSLMKFO-NHJGUPFESA-N
XLogP3.87
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine?
The IUPAC name of (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine (CID 135471423) is (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine.
What is the SMILES notation for (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine?
The canonical SMILES for (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine is COc1ccc(/N=C(/C=C2/CCCN2)C(F)(F)Cl)cc1.
What is the InChIKey of (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine?
The InChIKey is FTJCXNDVSLMKFO-NHJGUPFESA-N. The full InChI is InChI=1S/C14H15ClF2N2O/c1-20-12-6-4-10(5-7-12)19-13(14(15,16)17)9-11-3-2-8-18-11/h4-7,9,18H,2-3,8H2,1H3/b11-9-,19-13-.
What are the key properties of (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine?
(3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine has a molecular weight of 300.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-chloro-1,1-difluoro-N-(4-methoxyphenyl)-3-pyrrolidin-2-ylidenepropan-2-imine is sourced from PubChem (CID 135471423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).