3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline

C16H17ClFNO — CID 82095796

IUPAC3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
SMILESFc1ccc(NCCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClFNO/c17-15-12-13(8-9-16(15)18)19-10-4-5-11-20-14-6-2-1-3-7-14/h1-3,6-9,12,19H,4-5,10-11H2
InChIKeyIRAIPYLTTONRBV-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.75
Rot. Bonds7

About 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline

3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline (PubChem CID 82095796) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
PubChem CID82095796
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
SMILESFc1ccc(NCCCCOc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClFNO/c17-15-12-13(8-9-16(15)18)19-10-4-5-11-20-14-6-2-1-3-7-14/h1-3,6-9,12,19H,4-5,10-11H2
InChIKeyIRAIPYLTTONRBV-UHFFFAOYSA-N
XLogP4.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.75
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-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
CID 54798338
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
CID 82095955
N-(3-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822742
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
2-chloro-4,6-difluoro-N-(3-phenoxypropyl)aniline
CID 83088365
3,5-dimethyl-N-(4-phenoxybutyl)aniline
CID 82096327
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
4-fluoro-3-methoxy-N-(2-phenoxyethyl)aniline
CID 114839538

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline (CID 82095796) is 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline is Fc1ccc(NCCCCOc2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline?
The InChIKey is IRAIPYLTTONRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c17-15-12-13(8-9-16(15)18)19-10-4-5-11-20-14-6-2-1-3-7-14/h1-3,6-9,12,19H,4-5,10-11H2.
What are the key properties of 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline?
3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline has a molecular weight of 293.77 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline is sourced from PubChem (CID 82095796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).