1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate

C20H22F3NO3 — CID 11003436

IUPAC1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1
InChIInChI=1S/C20H22F3NO3/c1-2-17(14-26-18-10-6-9-16(13-18)20(21,22)23)27-19(25)24-12-11-15-7-4-3-5-8-15/h3-10,13,17H,2,11-12,14H2,1H3,(H,24,25)
InChIKeyGYNIKSWZQMGVEP-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.83
Rot. Bonds8

About 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate (PubChem CID 11003436) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
PubChem CID11003436
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate
SMILESCCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1
InChIInChI=1S/C20H22F3NO3/c1-2-17(14-26-18-10-6-9-16(13-18)20(21,22)23)27-19(25)24-12-11-15-7-4-3-5-8-15/h3-10,13,17H,2,11-12,14H2,1H3,(H,24,25)
InChIKeyGYNIKSWZQMGVEP-UHFFFAOYSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-[(2-methylphenyl)methyl]carbamate
CID 54269777
1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-(2-phenylethyl)urea
CID 22282753
1-phenoxybutan-2-yl N-propylcarbamate
CID 143240308
1-(3-acetamidophenoxy)butan-2-yl N-benzylcarbamate
CID 10926375
4-(2-phenylethylamino)-1-[3-(trifluoromethyl)phenoxy]butan-2-ol
CID 13120386
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-acetyl-N-(2-methylsulfanylethyl)carbamate
CID 139821531
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N'-(2-sulfanylethyl)carbamimidate
CID 162577003
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9473964
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate?
The IUPAC name of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate (CID 11003436) is 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate?
The canonical SMILES for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate is CCC(COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate?
The InChIKey is GYNIKSWZQMGVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-2-17(14-26-18-10-6-9-16(13-18)20(21,22)23)27-19(25)24-12-11-15-7-4-3-5-8-15/h3-10,13,17H,2,11-12,14H2,1H3,(H,24,25).
What are the key properties of 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate?
1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate has a molecular weight of 381.39 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenoxy]butan-2-yl N-(2-phenylethyl)carbamate is sourced from PubChem (CID 11003436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).