3-chloro-4-fluoro-N-octan-2-ylaniline

C14H21ClFN — CID 43130117

IUPAC3-chloro-4-fluoro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-3-4-5-6-7-11(2)17-12-8-9-14(16)13(15)10-12/h8-11,17H,3-7H2,1-2H3
InChIKeyMIROSACSYMNUTG-UHFFFAOYSA-N
MW257.78 g/mol
LogP5.25
Rot. Bonds7

About 3-chloro-4-fluoro-N-octan-2-ylaniline

3-chloro-4-fluoro-N-octan-2-ylaniline (PubChem CID 43130117) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-octan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-octan-2-ylaniline
PubChem CID43130117
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-chloro-4-fluoro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-3-4-5-6-7-11(2)17-12-8-9-14(16)13(15)10-12/h8-11,17H,3-7H2,1-2H3
InChIKeyMIROSACSYMNUTG-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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'}

Analyze 3-chloro-4-fluoro-N-octan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methoxy-N-nonan-2-ylaniline
CID 43129722
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
N-[2-fluoro-5-(nonan-2-ylamino)phenyl]acetamide
CID 60927482
3,5-dichloro-N-nonan-2-ylaniline
CID 55199203
N-[2-chloro-4-(nonan-2-ylamino)phenyl]acetamide
CID 43690203
3-chloro-4-fluoro-N-(4-methylpentan-2-yl)aniline
CID 43119238
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
3-[2-chloro-4-(hexadecan-2-ylamino)phenyl]-3-oxopropanoic acid
CID 54376544
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-octan-2-ylaniline?
The IUPAC name of 3-chloro-4-fluoro-N-octan-2-ylaniline (CID 43130117) is 3-chloro-4-fluoro-N-octan-2-ylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-octan-2-ylaniline?
The canonical SMILES for 3-chloro-4-fluoro-N-octan-2-ylaniline is CCCCCCC(C)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-octan-2-ylaniline?
The InChIKey is MIROSACSYMNUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-3-4-5-6-7-11(2)17-12-8-9-14(16)13(15)10-12/h8-11,17H,3-7H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-octan-2-ylaniline?
3-chloro-4-fluoro-N-octan-2-ylaniline has a molecular weight of 257.78 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-octan-2-ylaniline is sourced from PubChem (CID 43130117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).