4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline

C16H17ClFN — CID 43721502

IUPAC4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
SMILESCCc1ccc(C(C)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C16H17ClFN/c1-3-12-4-6-13(7-5-12)11(2)19-14-8-9-15(17)16(18)10-14/h4-11,19H,3H2,1-2H3
InChIKeyHUWHSKSRPQDCNX-UHFFFAOYSA-N
MW277.77 g/mol
LogP5.21
Rot. Bonds4

About 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline

4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline (PubChem CID 43721502) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
PubChem CID43721502
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC Name4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
SMILESCCc1ccc(C(C)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C16H17ClFN/c1-3-12-4-6-13(7-5-12)11(2)19-14-8-9-15(17)16(18)10-14/h4-11,19H,3H2,1-2H3
InChIKeyHUWHSKSRPQDCNX-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.77
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[1-(4-ethoxyphenyl)ethyl]-3-fluoroaniline
CID 43721449
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylaniline
CID 43102207
N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760
4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43721459
N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
CID 43104035
N-[1-(4-ethylphenyl)ethyl]-3,5-difluoroaniline
CID 43108323
3-chloro-N-[1-(4-ethylphenyl)ethyl]-5-fluoroaniline
CID 107364137
N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43119123
N-[1-(4-ethylphenyl)ethyl]-3-fluoro-5-methylaniline
CID 79054943
2,4-dichloro-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43104033
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline?
The IUPAC name of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline (CID 43721502) is 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline is CCc1ccc(C(C)Nc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline?
The InChIKey is HUWHSKSRPQDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c1-3-12-4-6-13(7-5-12)11(2)19-14-8-9-15(17)16(18)10-14/h4-11,19H,3H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline?
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline has a molecular weight of 277.77 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline is sourced from PubChem (CID 43721502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).