N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline

C15H13ClFN — CID 66419291

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
SMILESFc1cc(NCC2Cc3ccccc32)ccc1Cl
InChIInChI=1S/C15H13ClFN/c16-14-6-5-12(8-15(14)17)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyHWPGNTZBPWFMSM-UHFFFAOYSA-N
MW261.73 g/mol
LogP4.23
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline (PubChem CID 66419291) has the molecular formula C15H13ClFN and a molecular weight of 261.73 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
PubChem CID66419291
Molecular FormulaC15H13ClFN
Molecular Weight261.73 g/mol
Exact Mass261.07
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
SMILESFc1cc(NCC2Cc3ccccc32)ccc1Cl
InChIInChI=1S/C15H13ClFN/c16-14-6-5-12(8-15(14)17)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyHWPGNTZBPWFMSM-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-fluoroaniline
CID 79221543
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dichloroaniline
CID 66419083
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
CID 66419693
3-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzene-1,3-diamine
CID 66396181
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 66419876
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994032
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114842025
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbenzoic acid
CID 81282709
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfonylaniline
CID 60816642
1-(4-chloro-3-fluorophenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110907999

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline (CID 66419291) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline is Fc1cc(NCC2Cc3ccccc32)ccc1Cl.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline?
The InChIKey is HWPGNTZBPWFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN/c16-14-6-5-12(8-15(14)17)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline has a molecular weight of 261.73 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline is sourced from PubChem (CID 66419291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).