3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline

C16H15Cl3FNO — CID 54798338

IUPAC3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
SMILESFc1ccc(NCCCCOc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H15Cl3FNO/c17-11-3-6-16(14(19)9-11)22-8-2-1-7-21-12-4-5-15(20)13(18)10-12/h3-6,9-10,21H,1-2,7-8H2
InChIKeyMYRAWDWPIZFEQN-UHFFFAOYSA-N
MW362.66 g/mol
LogP6.06
Rot. Bonds7

About 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline

3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline (PubChem CID 54798338) has the molecular formula C16H15Cl3FNO and a molecular weight of 362.66 g/mol. Its IUPAC name is 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
PubChem CID54798338
Molecular FormulaC16H15Cl3FNO
Molecular Weight362.66 g/mol
Exact Mass361.02
IUPAC Name3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
SMILESFc1ccc(NCCCCOc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C16H15Cl3FNO/c17-11-3-6-16(14(19)9-11)22-8-2-1-7-21-12-4-5-15(20)13(18)10-12/h3-6,9-10,21H,1-2,7-8H2
InChIKeyMYRAWDWPIZFEQN-UHFFFAOYSA-N
XLogP6.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
CID 82095796
3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 54798350
N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline
CID 54801755
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
N-[4-(2,4-dichlorophenoxy)butyl]-2-methoxyaniline
CID 54798108
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
N-[2-(2,5-dichlorophenoxy)ethyl]-4-fluoroaniline
CID 63505890
3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline (CID 54798338) is 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline is Fc1ccc(NCCCCOc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline?
The InChIKey is MYRAWDWPIZFEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3FNO/c17-11-3-6-16(14(19)9-11)22-8-2-1-7-21-12-4-5-15(20)13(18)10-12/h3-6,9-10,21H,1-2,7-8H2.
What are the key properties of 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline?
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline has a molecular weight of 362.66 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline is sourced from PubChem (CID 54798338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).