[4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid

C14H14F6N2O3 — CID 137362761

IUPAC[4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid
SMILESCC(=O)NCCC(c1ccc(NC(=O)O)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F6N2O3/c1-8(23)21-7-6-12(13(15,16)17,14(18,19)20)9-2-4-10(5-3-9)22-11(24)25/h2-5,22H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyRCQSZWUPNKHDKF-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.67
Rot. Bonds5

About [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid

[4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid (PubChem CID 137362761) has the molecular formula C14H14F6N2O3 and a molecular weight of 372.27 g/mol. Its IUPAC name is [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid
PubChem CID137362761
Molecular FormulaC14H14F6N2O3
Molecular Weight372.27 g/mol
Exact Mass372.09
IUPAC Name[4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid
SMILESCC(=O)NCCC(c1ccc(NC(=O)O)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F6N2O3/c1-8(23)21-7-6-12(13(15,16)17,14(18,19)20)9-2-4-10(5-3-9)22-11(24)25/h2-5,22H,6-7H2,1H3,(H,21,23)(H,24,25)
InChIKeyRCQSZWUPNKHDKF-UHFFFAOYSA-N
XLogP3.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate
CID 141121389
2-[4-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 119254104
4-(2-acetamidoethylamino)benzoic acid
CID 62231212
[4-(ethylamino)phenyl]carbamic acid
CID 122640243
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
[3-(2-acetamidoethyl)phenyl]carbamic acid
CID 69174088
(Z)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54710314
4-[[N-(2-acetamidoethyl)-N'-methylcarbamimidoyl]amino]benzoic acid
CID 70131021
4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol
CID 166880651
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866

Frequently Asked Questions

What is the IUPAC name of [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid?
The IUPAC name of [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid (CID 137362761) is [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid.
What is the SMILES notation for [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid?
The canonical SMILES for [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid is CC(=O)NCCC(c1ccc(NC(=O)O)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid?
The InChIKey is RCQSZWUPNKHDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O3/c1-8(23)21-7-6-12(13(15,16)17,14(18,19)20)9-2-4-10(5-3-9)22-11(24)25/h2-5,22H,6-7H2,1H3,(H,21,23)(H,24,25).
What are the key properties of [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid?
[4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid has a molecular weight of 372.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-acetamido-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 137362761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).