3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline

C16H15ClFNO — CID 28830718

IUPAC3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClFNO/c1-2-9-20-14-6-3-12(4-7-14)11-19-13-5-8-16(18)15(17)10-13/h2-8,10,19H,1,9,11H2
InChIKeyZMQCDOAPWVGLCU-UHFFFAOYSA-N
MW291.75 g/mol
LogP4.66
Rot. Bonds6

About 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline

3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 28830718) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
PubChem CID28830718
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H15ClFNO/c1-2-9-20-14-6-3-12(4-7-14)11-19-13-5-8-16(18)15(17)10-13/h2-8,10,19H,1,9,11H2
InChIKeyZMQCDOAPWVGLCU-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
2-[4-[(4-prop-2-enoxyphenyl)methylamino]phenyl]ethanol
CID 61238423
4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82859870
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
N-[(4-prop-2-enoxyphenyl)methyl]-1H-indazol-6-amine
CID 43743374
4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline (CID 28830718) is 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is ZMQCDOAPWVGLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c1-2-9-20-14-6-3-12(4-7-14)11-19-13-5-8-16(18)15(17)10-13/h2-8,10,19H,1,9,11H2.
What are the key properties of 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 291.75 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 28830718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).