2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid

C20H14ClF4NO2 — CID 22475312

IUPAC2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H14ClF4NO2/c21-15-6-8-17(19(23)13(15)9-18(27)28)26-10-20(24,25)14-5-7-16(22)12-4-2-1-3-11(12)14/h1-8,26H,9-10H2,(H,27,28)
InChIKeyBJQDRQKQUCCAHZ-UHFFFAOYSA-N
MW411.78 g/mol
LogP5.60
Rot. Bonds6

About 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid

2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid (PubChem CID 22475312) has the molecular formula C20H14ClF4NO2 and a molecular weight of 411.78 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid
PubChem CID22475312
Molecular FormulaC20H14ClF4NO2
Molecular Weight411.78 g/mol
Exact Mass411.06
IUPAC Name2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F
InChIInChI=1S/C20H14ClF4NO2/c21-15-6-8-17(19(23)13(15)9-18(27)28)26-10-20(24,25)14-5-7-16(22)12-4-2-1-3-11(12)14/h1-8,26H,9-10H2,(H,27,28)
InChIKeyBJQDRQKQUCCAHZ-UHFFFAOYSA-N
XLogP5.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid with MolForge

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Related Compounds

2-[3-[[Carboxy-(2-chlorophenyl)methyl]amino]-4-fluorophenyl]propanoic acid
CID 20295999
2-[6-Chloro-3-(2,2-difluoropropylamino)-2-fluorophenyl]acetic acid
CID 20792224
N-[4-chloro-2-fluoro-3-(2-hydroxyethyl)phenyl]-2,2-difluoro-2-(4-fluoronaphthyl)acetamide
CID 22475325
2-(3-{[2,2-Difluoro-2-(4-fluoronaphthyl)ethyl]amino]-6-chloro-2-fluorophenyl)ethanol
CID 22475326
2-(3-{[2,2-Difluoro-2-(4-fluoronaphthyl)ethyl]amino]-6-chloro-2-fluorophenyl)ethanal
CID 22475332
2-{3-[(2,2-Difluoro-2-phenylethyl)amino]-6-chloro-2-fluorophenyl}acetic Acid
CID 22475348
2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268358
2-[3-[4-chloro-N-methyl-3-(trifluoromethyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268360
2-[3-(4-chloro-N-ethylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25269074
2-[3-[4-chloro-N-(3-methylbutyl)anilino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25269078
(2R)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25269434
(2S)-2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25269435

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid (CID 22475312) is 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid is O=C(O)Cc1c(Cl)ccc(NCC(F)(F)c2ccc(F)c3ccccc23)c1F.
What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid?
The InChIKey is BJQDRQKQUCCAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4NO2/c21-15-6-8-17(19(23)13(15)9-18(27)28)26-10-20(24,25)14-5-7-16(22)12-4-2-1-3-11(12)14/h1-8,26H,9-10H2,(H,27,28).
What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid?
2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid has a molecular weight of 411.78 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[[2,2-difluoro-2-(4-fluoronaphthalen-1-yl)ethyl]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 22475312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).