3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline

C16H15ClFNO2 — CID 60868787

IUPAC3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
SMILESFc1c(Cl)cccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClFNO2/c17-12-3-1-4-13(16(12)18)19-10-11-5-6-14-15(9-11)21-8-2-7-20-14/h1,3-6,9,19H,2,7-8,10H2
InChIKeyLHJIQGNWZITATN-UHFFFAOYSA-N
MW307.75 g/mol
LogP4.25
Rot. Bonds3

About 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline

3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline (PubChem CID 60868787) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
PubChem CID60868787
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
SMILESFc1c(Cl)cccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClFNO2/c17-12-3-1-4-13(16(12)18)19-10-11-5-6-14-15(9-11)21-8-2-7-20-14/h1,3-6,9,19H,2,7-8,10H2
InChIKeyLHJIQGNWZITATN-UHFFFAOYSA-N
XLogP4.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
CID 103477918
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
3-chloro-2-fluoro-N-(1H-indol-6-ylmethyl)aniline
CID 102909401
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-2-fluoroaniline
CID 66474796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline?
The IUPAC name of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline (CID 60868787) is 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline.
What is the SMILES notation for 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline?
The canonical SMILES for 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline is Fc1c(Cl)cccc1NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline?
The InChIKey is LHJIQGNWZITATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-12-3-1-4-13(16(12)18)19-10-11-5-6-14-15(9-11)21-8-2-7-20-14/h1,3-6,9,19H,2,7-8,10H2.
What are the key properties of 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline?
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline has a molecular weight of 307.75 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline is sourced from PubChem (CID 60868787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).