2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid

C20H21ClF3NO3 — CID 67786358

IUPAC2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid
SMILESO=C(O)N(CCCC(F)(F)F)CCOc1ccc(Cc2ccccc2)cc1Cl
InChIInChI=1S/C20H21ClF3NO3/c21-17-14-16(13-15-5-2-1-3-6-15)7-8-18(17)28-12-11-25(19(26)27)10-4-9-20(22,23)24/h1-3,5-8,14H,4,9-13H2,(H,26,27)
InChIKeyHXOTVHYBLZNTKP-UHFFFAOYSA-N
MW415.84 g/mol
LogP5.63
Rot. Bonds9

About 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid

2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid (PubChem CID 67786358) has the molecular formula C20H21ClF3NO3 and a molecular weight of 415.84 g/mol. Its IUPAC name is 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid.

Molecular Properties

Compound Name2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid
PubChem CID67786358
Molecular FormulaC20H21ClF3NO3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Name2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid
SMILESO=C(O)N(CCCC(F)(F)F)CCOc1ccc(Cc2ccccc2)cc1Cl
InChIInChI=1S/C20H21ClF3NO3/c21-17-14-16(13-15-5-2-1-3-6-15)7-8-18(17)28-12-11-25(19(26)27)10-4-9-20(22,23)24/h1-3,5-8,14H,4,9-13H2,(H,26,27)
InChIKeyHXOTVHYBLZNTKP-UHFFFAOYSA-N
XLogP5.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514421
2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
CID 54506520
1-[2-(4-benzyl-2-chlorophenoxy)ethyl]pyrrolidine
CID 10852867
1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole
CID 19759769
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
4-benzyl-2-chlorobenzoic acid
CID 150746352
3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
CID 18966607
N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide
CID 10553198
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
CID 12942090
2-[2-(2-chlorophenoxy)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258602
N-benzyl-N-(2-cyanoethyl)-4-(2,4-dichlorophenoxy)butanamide
CID 43911644
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid?
The IUPAC name of 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid (CID 67786358) is 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid.
What is the SMILES notation for 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid?
The canonical SMILES for 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid is O=C(O)N(CCCC(F)(F)F)CCOc1ccc(Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid?
The InChIKey is HXOTVHYBLZNTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO3/c21-17-14-16(13-15-5-2-1-3-6-15)7-8-18(17)28-12-11-25(19(26)27)10-4-9-20(22,23)24/h1-3,5-8,14H,4,9-13H2,(H,26,27).
What are the key properties of 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid?
2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid has a molecular weight of 415.84 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid is sourced from PubChem (CID 67786358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).