3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline

C17H19ClFNO — CID 43727176

IUPAC3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NC(C)c2ccccc2F)cc1Cl
InChIInChI=1S/C17H19ClFNO/c1-11(2)21-17-9-8-13(10-15(17)18)20-12(3)14-6-4-5-7-16(14)19/h4-12,20H,1-3H3
InChIKeyBIBSUDANSWFKGA-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.44
Rot. Bonds5

About 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline

3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline (PubChem CID 43727176) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
PubChem CID43727176
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NC(C)c2ccccc2F)cc1Cl
InChIInChI=1S/C17H19ClFNO/c1-11(2)21-17-9-8-13(10-15(17)18)20-12(3)14-6-4-5-7-16(14)19/h4-12,20H,1-3H3
InChIKeyBIBSUDANSWFKGA-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]aniline
CID 29291765
3-chloro-N-[1-(2-chlorophenyl)ethyl]-4-methoxyaniline
CID 43079492
3-chloro-4-propan-2-yloxy-N-(1-thiophen-2-ylethyl)aniline
CID 43727172
3-fluoro-N-[1-(2-fluorophenyl)ethyl]-4-methylaniline
CID 43195584
N-[1-(2-fluorophenyl)ethyl]-3,4-dimethylaniline
CID 43194139
4-N-[1-(2-fluorophenyl)ethyl]-2-methoxybenzene-1,4-diamine
CID 63676241
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
CID 82962595
3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
CID 43727180
3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline
CID 43727182
4-[1-(3-chloro-4-propan-2-yloxyanilino)ethyl]benzonitrile
CID 78883006
2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43108233
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 43727125

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline (CID 43727176) is 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NC(C)c2ccccc2F)cc1Cl.
What is the InChIKey of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline?
The InChIKey is BIBSUDANSWFKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-11(2)21-17-9-8-13(10-15(17)18)20-12(3)14-6-4-5-7-16(14)19/h4-12,20H,1-3H3.
What are the key properties of 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline?
3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline has a molecular weight of 307.80 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 43727176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).