3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline

C15H21ClFN — CID 114207702

IUPAC3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
SMILESFc1ccc(NCC2CCCCCCC2)cc1Cl
InChIInChI=1S/C15H21ClFN/c16-14-10-13(8-9-15(14)17)18-11-12-6-4-2-1-3-5-7-12/h8-10,12,18H,1-7,11H2
InChIKeyVNVNKJSMDMWENV-UHFFFAOYSA-N
MW269.79 g/mol
LogP5.25
Rot. Bonds3

About 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline

3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline (PubChem CID 114207702) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
PubChem CID114207702
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
SMILESFc1ccc(NCC2CCCCCCC2)cc1Cl
InChIInChI=1S/C15H21ClFN/c16-14-10-13(8-9-15(14)17)18-11-12-6-4-2-1-3-5-7-12/h8-10,12,18H,1-7,11H2
InChIKeyVNVNKJSMDMWENV-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.79
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448
N-(cyclopentylmethyl)-3,4-difluoroaniline
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4-chloro-N-(cyclohexylmethyl)-3-(trifluoromethyl)aniline
CID 43082566
5-(cyclohexylmethylamino)-2-fluorobenzonitrile
CID 62317493
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
3,5-dichloro-N-(cyclohexylmethyl)aniline
CID 18778534
3-chloro-N-(cyclohexylmethyl)-5-fluoroaniline
CID 107364208
3-chloro-4-fluoro-N-[(5-methyloxolan-2-yl)methyl]aniline
CID 82834436
2,6-dichloro-4-(cycloheptylmethylamino)phenol
CID 107678839
N-[5-(cyclohexylmethylamino)-2-fluorophenyl]acetamide
CID 54862921
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400
N-[5-(cyclopentylmethylamino)-2-fluorophenyl]acetamide
CID 62069998

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline?
The IUPAC name of 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline (CID 114207702) is 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline is Fc1ccc(NCC2CCCCCCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline?
The InChIKey is VNVNKJSMDMWENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c16-14-10-13(8-9-15(14)17)18-11-12-6-4-2-1-3-5-7-12/h8-10,12,18H,1-7,11H2.
What are the key properties of 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline?
3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline has a molecular weight of 269.79 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline is sourced from PubChem (CID 114207702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).