1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid

C18H26F3NO4 — CID 174165006

IUPAC1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid
SMILESCCC(Cc1cc(OC)c(CCCCC(F)(F)F)cc1OC)NC(=O)O
InChIInChI=1S/C18H26F3NO4/c1-4-14(22-17(23)24)9-13-11-15(25-2)12(10-16(13)26-3)7-5-6-8-18(19,20)21/h10-11,14,22H,4-9H2,1-3H3,(H,23,24)
InChIKeyWONUPBLSGPKFQH-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.57
Rot. Bonds10

About 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid

1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid (PubChem CID 174165006) has the molecular formula C18H26F3NO4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid
PubChem CID174165006
Molecular FormulaC18H26F3NO4
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC Name1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid
SMILESCCC(Cc1cc(OC)c(CCCCC(F)(F)F)cc1OC)NC(=O)O
InChIInChI=1S/C18H26F3NO4/c1-4-14(22-17(23)24)9-13-11-15(25-2)12(10-16(13)26-3)7-5-6-8-18(19,20)21/h10-11,14,22H,4-9H2,1-3H3,(H,23,24)
InChIKeyWONUPBLSGPKFQH-UHFFFAOYSA-N
XLogP4.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589
1-(2,5-dimethoxy-4-methylphenyl)-N-methylbutan-2-amine
CID 112513297
butyl N-[1-[4-(4-fluorobutyl)-2,5-dimethoxyphenyl]propan-2-yl]carbamate
CID 170982889
N-[1-[2,5-dimethoxy-4-(2-methoxyethyl)phenyl]propan-2-yl]-2,2,2-trifluoroacetamide
CID 90952710
1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
CID 176553694
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
1-[(2S)-1-(2,5-dimethoxy-4-methylphenyl)butan-2-yl]-3-naphthalen-1-ylurea
CID 1204851
1,1,1-trifluoro-5-[4-(3-hydroxypropyl)-2,5-dimethoxyphenyl]-3-imino-4-methylpentan-2-one
CID 143432114
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
CID 14566891
6-(2-methoxy-4,5-dimethylphenyl)hexan-2-one
CID 98014751
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid
CID 117421697

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid?
The IUPAC name of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid (CID 174165006) is 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid.
What is the SMILES notation for 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid?
The canonical SMILES for 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid is CCC(Cc1cc(OC)c(CCCCC(F)(F)F)cc1OC)NC(=O)O.
What is the InChIKey of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid?
The InChIKey is WONUPBLSGPKFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO4/c1-4-14(22-17(23)24)9-13-11-15(25-2)12(10-16(13)26-3)7-5-6-8-18(19,20)21/h10-11,14,22H,4-9H2,1-3H3,(H,23,24).
What are the key properties of 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid?
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid has a molecular weight of 377.40 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]butan-2-ylcarbamic acid is sourced from PubChem (CID 174165006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).