2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline

C13H19ClFNO2 — CID 81094478

IUPAC2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
SMILESCCOC(CCNc1ccc(F)cc1Cl)OCC
InChIInChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)7-8-16-12-6-5-10(15)9-11(12)14/h5-6,9,13,16H,3-4,7-8H2,1-2H3
InChIKeyLBEFXJWIOFRLDO-UHFFFAOYSA-N
MW275.75 g/mol
LogP3.68
Rot. Bonds8

About 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline

2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline (PubChem CID 81094478) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
PubChem CID81094478
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
SMILESCCOC(CCNc1ccc(F)cc1Cl)OCC
InChIInChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)7-8-16-12-6-5-10(15)9-11(12)14/h5-6,9,13,16H,3-4,7-8H2,1-2H3
InChIKeyLBEFXJWIOFRLDO-UHFFFAOYSA-N
XLogP3.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
CID 81095045
2-chloro-N-(2-ethoxyethyl)-4-fluoroaniline
CID 43387861
2,5-dichloro-N-(3,3-diethoxypropyl)aniline
CID 81093702
2-chloro-N-(3-ethoxypropyl)-4-fluoroaniline
CID 65175214
4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
2-chloro-1-(2,2-diethoxyethyl)-4-fluorobenzene
CID 146004647
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
CID 81094870
2-chloro-4-fluoro-N-(2-propoxyethyl)aniline
CID 106451563
2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
CID 63425145
2-chloro-N-(2-ethylsulfonylethyl)-4-fluoroaniline
CID 43807712
2,4-dichloro-N-(2,2-diethoxyethyl)aniline
CID 81093226
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline?
The IUPAC name of 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline (CID 81094478) is 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline.
What is the SMILES notation for 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline?
The canonical SMILES for 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline is CCOC(CCNc1ccc(F)cc1Cl)OCC.
What is the InChIKey of 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline?
The InChIKey is LBEFXJWIOFRLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)7-8-16-12-6-5-10(15)9-11(12)14/h5-6,9,13,16H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline?
2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline has a molecular weight of 275.75 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline is sourced from PubChem (CID 81094478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).