3-chloro-N-nonyl-5-(trifluoromethyl)aniline

C16H23ClF3N — CID 116699553

IUPAC3-chloro-N-nonyl-5-(trifluoromethyl)aniline
SMILESCCCCCCCCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H23ClF3N/c1-2-3-4-5-6-7-8-9-21-15-11-13(16(18,19)20)10-14(17)12-15/h10-12,21H,2-9H2,1H3
InChIKeySULFAOVOGXPREM-UHFFFAOYSA-N
MW321.81 g/mol
LogP6.52
Rot. Bonds9

About 3-chloro-N-nonyl-5-(trifluoromethyl)aniline

3-chloro-N-nonyl-5-(trifluoromethyl)aniline (PubChem CID 116699553) has the molecular formula C16H23ClF3N and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-chloro-N-nonyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-nonyl-5-(trifluoromethyl)aniline
PubChem CID116699553
Molecular FormulaC16H23ClF3N
Molecular Weight321.81 g/mol
Exact Mass321.15
IUPAC Name3-chloro-N-nonyl-5-(trifluoromethyl)aniline
SMILESCCCCCCCCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H23ClF3N/c1-2-3-4-5-6-7-8-9-21-15-11-13(16(18,19)20)10-14(17)12-15/h10-12,21H,2-9H2,1H3
InChIKeySULFAOVOGXPREM-UHFFFAOYSA-N
XLogP6.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 56.52
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-N-hept-6-enyl-5-(trifluoromethyl)aniline
CID 107007177
3-chloro-N-decyl-5-fluoroaniline
CID 107365499
4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-decyl-4-(trifluoromethyl)aniline
CID 63488784
3-chloro-N-hexan-2-yl-5-(trifluoromethyl)aniline
CID 116698988
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
CID 116699508
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-nonyl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-nonyl-5-(trifluoromethyl)aniline (CID 116699553) is 3-chloro-N-nonyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-nonyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-nonyl-5-(trifluoromethyl)aniline is CCCCCCCCCNc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-N-nonyl-5-(trifluoromethyl)aniline?
The InChIKey is SULFAOVOGXPREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF3N/c1-2-3-4-5-6-7-8-9-21-15-11-13(16(18,19)20)10-14(17)12-15/h10-12,21H,2-9H2,1H3.
What are the key properties of 3-chloro-N-nonyl-5-(trifluoromethyl)aniline?
3-chloro-N-nonyl-5-(trifluoromethyl)aniline has a molecular weight of 321.81 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-nonyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116699553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).