3-chloro-2-fluoro-N-octylaniline

C14H21ClFN — CID 43129398

IUPAC3-chloro-2-fluoro-N-octylaniline
SMILESCCCCCCCCNc1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFN/c1-2-3-4-5-6-7-11-17-13-10-8-9-12(15)14(13)16/h8-10,17H,2-7,11H2,1H3
InChIKeyPGOIYDYMQQZIMC-UHFFFAOYSA-N
MW257.78 g/mol
LogP5.25
Rot. Bonds8

About 3-chloro-2-fluoro-N-octylaniline

3-chloro-2-fluoro-N-octylaniline (PubChem CID 43129398) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-octylaniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-octylaniline
PubChem CID43129398
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-chloro-2-fluoro-N-octylaniline
SMILESCCCCCCCCNc1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFN/c1-2-3-4-5-6-7-11-17-13-10-8-9-12(15)14(13)16/h8-10,17H,2-7,11H2,1H3
InChIKeyPGOIYDYMQQZIMC-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methyl-N-octylaniline
CID 43129192
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
N-decyl-2-fluoro-3-(trifluoromethyl)aniline
CID 151081147
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
CID 43739667
3-chloro-N-(2-ethoxyethyl)-2-fluoroaniline
CID 43387895
3-fluoro-2-methyl-N-octylaniline
CID 55191614
4-(3-chloro-2-fluoroanilino)butanoic acid
CID 28969211
3-chloro-N-hexyl-2-imidazol-1-ylaniline
CID 43673598
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725
3-chloro-2-fluoro-N-tetradecylbenzamide
CID 91722769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-octylaniline?
The IUPAC name of 3-chloro-2-fluoro-N-octylaniline (CID 43129398) is 3-chloro-2-fluoro-N-octylaniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-octylaniline?
The canonical SMILES for 3-chloro-2-fluoro-N-octylaniline is CCCCCCCCNc1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-octylaniline?
The InChIKey is PGOIYDYMQQZIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-2-3-4-5-6-7-11-17-13-10-8-9-12(15)14(13)16/h8-10,17H,2-7,11H2,1H3.
What are the key properties of 3-chloro-2-fluoro-N-octylaniline?
3-chloro-2-fluoro-N-octylaniline has a molecular weight of 257.78 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-octylaniline is sourced from PubChem (CID 43129398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).