benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid

C18H17F2NO2 — CID 69471598

IUPACbenzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid
SMILESCC(C=Cc1cc(F)ccc1F)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H17F2NO2/c1-13(7-8-15-11-16(19)9-10-17(15)20)21(18(22)23)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,23)
InChIKeyDDUFRDHZPIHBDX-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.55
Rot. Bonds5

About benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid

benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid (PubChem CID 69471598) has the molecular formula C18H17F2NO2 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid
PubChem CID69471598
Molecular FormulaC18H17F2NO2
Molecular Weight317.34 g/mol
Exact Mass317.12
IUPAC Namebenzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid
SMILESCC(C=Cc1cc(F)ccc1F)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H17F2NO2/c1-13(7-8-15-11-16(19)9-10-17(15)20)21(18(22)23)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,23)
InChIKeyDDUFRDHZPIHBDX-UHFFFAOYSA-N
XLogP4.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[(3-fluorophenyl)methoxy]phenyl]methyl-[(1E)-1-methoxyiminopropan-2-yl]carbamic acid
CID 87687775
(Z)-N-benzyl-2-cyano-3-(2,5-difluoroanilino)-N-propan-2-ylprop-2-enamide
CID 108830150
benzyl(butan-2-yl)carbamic acid
CID 18954164
2-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)propan-1-one
CID 62051545
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
(E)-4-(2,5-difluorophenyl)-N-methylbut-3-en-2-amine
CID 103092190
2-(N-acetyl-2,4-difluoroanilino)-N-benzyl-N-propan-2-ylacetamide
CID 113178994
(E)-3-[4-[benzyl(propan-2-yl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 113227314
1-benzyl-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-propan-2-ylurea
CID 108907948
N-benzyl-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60516930
N-benzyl-2-fluoro-5-methyl-N-propan-2-ylbenzamide
CID 62509539
N-benzyl-N-(1-oxopropan-2-yl)acetamide
CID 19757605

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid?
The IUPAC name of benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid (CID 69471598) is benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid?
The canonical SMILES for benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid is CC(C=Cc1cc(F)ccc1F)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid?
The InChIKey is DDUFRDHZPIHBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO2/c1-13(7-8-15-11-16(19)9-10-17(15)20)21(18(22)23)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,22,23).
What are the key properties of benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid?
benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid has a molecular weight of 317.34 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(2,5-difluorophenyl)but-3-en-2-yl]carbamic acid is sourced from PubChem (CID 69471598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).