2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C18H17ClF3NO2 — CID 66608277

IUPAC2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C18H17ClF3NO2/c1-2-23-10-13-8-14(18(20,21)22)3-4-16(13)12-5-11(7-17(24)25)6-15(19)9-12/h3-6,8-9,23H,2,7,10H2,1H3,(H,24,25)
InChIKeyNSHVVAXVKJKGAG-UHFFFAOYSA-N
MW371.79 g/mol
LogP4.76
Rot. Bonds6

About 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 66608277) has the molecular formula C18H17ClF3NO2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID66608277
Molecular FormulaC18H17ClF3NO2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C18H17ClF3NO2/c1-2-23-10-13-8-14(18(20,21)22)3-4-16(13)12-5-11(7-17(24)25)6-15(19)9-12/h3-6,8-9,23H,2,7,10H2,1H3,(H,24,25)
InChIKeyNSHVVAXVKJKGAG-UHFFFAOYSA-N
XLogP4.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 66608277) is 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid is CCNCc1cc(C(F)(F)F)ccc1-c1cc(Cl)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is NSHVVAXVKJKGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO2/c1-2-23-10-13-8-14(18(20,21)22)3-4-16(13)12-5-11(7-17(24)25)6-15(19)9-12/h3-6,8-9,23H,2,7,10H2,1H3,(H,24,25).
What are the key properties of 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 371.79 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 66608277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).