4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline

C20H16ClF4N — CID 142133825

IUPAC4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline
SMILESCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H16ClF4N/c1-2-12-16(21)8-10-18(19(12)23)26-11-20(24,25)15-7-9-17(22)14-6-4-3-5-13(14)15/h3-10,26H,2,11H2,1H3
InChIKeyPFGAGTJNDNAJDV-UHFFFAOYSA-N
MW381.80 g/mol
LogP6.54
Rot. Bonds5

About 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline

4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline (PubChem CID 142133825) has the molecular formula C20H16ClF4N and a molecular weight of 381.80 g/mol. Its IUPAC name is 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline
PubChem CID142133825
Molecular FormulaC20H16ClF4N
Molecular Weight381.80 g/mol
Exact Mass381.09
IUPAC Name4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline
SMILESCCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H16ClF4N/c1-2-12-16(21)8-10-18(19(12)23)26-11-20(24,25)15-7-9-17(22)14-6-4-3-5-13(14)15/h3-10,26H,2,11H2,1H3
InChIKeyPFGAGTJNDNAJDV-UHFFFAOYSA-N
XLogP6.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.80
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline?
The IUPAC name of 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline (CID 142133825) is 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline?
The canonical SMILES for 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline is CCc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F.
What is the InChIKey of 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline?
The InChIKey is PFGAGTJNDNAJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N/c1-2-12-16(21)8-10-18(19(12)23)26-11-20(24,25)15-7-9-17(22)14-6-4-3-5-13(14)15/h3-10,26H,2,11H2,1H3.
What are the key properties of 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline?
4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline has a molecular weight of 381.80 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]-3-ethyl-2-fluoroaniline is sourced from PubChem (CID 142133825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).