3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

C17H19ClFNO — CID 107363886

IUPAC3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCC(C)Oc1ccc(C(C)Nc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C17H19ClFNO/c1-11(2)21-17-6-4-13(5-7-17)12(3)20-16-9-14(18)8-15(19)10-16/h4-12,20H,1-3H3
InChIKeyOFEIGHYGKGZWSV-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.44
Rot. Bonds5

About 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (PubChem CID 107363886) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
PubChem CID107363886
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCC(C)Oc1ccc(C(C)Nc2cc(F)cc(Cl)c2)cc1
InChIInChI=1S/C17H19ClFNO/c1-11(2)21-17-6-4-13(5-7-17)12(3)20-16-9-14(18)8-15(19)10-16/h4-12,20H,1-3H3
InChIKeyOFEIGHYGKGZWSV-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

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Related Compounds

3-chloro-N-[1-(4-ethylphenyl)ethyl]-5-fluoroaniline
CID 107364137
3,5-dichloro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43081131
N-[1-(4-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43106541
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-5-fluoroaniline
CID 107363878
4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43721459
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoroaniline
CID 43099103
5-fluoro-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43097181
5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43555336
N-[1-(3-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43094786
N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
3,5-difluoro-N-(1-phenylethyl)aniline
CID 43195985
3-[1-(4-propan-2-yloxyphenyl)ethylamino]phenol
CID 43207017

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (CID 107363886) is 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is CC(C)Oc1ccc(C(C)Nc2cc(F)cc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The InChIKey is OFEIGHYGKGZWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-11(2)21-17-6-4-13(5-7-17)12(3)20-16-9-14(18)8-15(19)10-16/h4-12,20H,1-3H3.
What are the key properties of 3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
3-chloro-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline 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-5-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is sourced from PubChem (CID 107363886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).