[3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate

C19H29ClFNO3 — CID 67695341

IUPAC[3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate
SMILESCC(C)CCCCNC(=O)OCC(C)COCc1cc(Cl)ccc1F
InChIInChI=1S/C19H29ClFNO3/c1-14(2)6-4-5-9-22-19(23)25-12-15(3)11-24-13-16-10-17(20)7-8-18(16)21/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3,(H,22,23)
InChIKeyWUUDQDMLMGUOKD-UHFFFAOYSA-N
MW373.90 g/mol
LogP5.18
Rot. Bonds11

About [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate

[3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate (PubChem CID 67695341) has the molecular formula C19H29ClFNO3 and a molecular weight of 373.90 g/mol. Its IUPAC name is [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate.

Molecular Properties

Compound Name[3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate
PubChem CID67695341
Molecular FormulaC19H29ClFNO3
Molecular Weight373.90 g/mol
Exact Mass373.18
IUPAC Name[3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate
SMILESCC(C)CCCCNC(=O)OCC(C)COCc1cc(Cl)ccc1F
InChIInChI=1S/C19H29ClFNO3/c1-14(2)6-4-5-9-22-19(23)25-12-15(3)11-24-13-16-10-17(20)7-8-18(16)21/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3,(H,22,23)
InChIKeyWUUDQDMLMGUOKD-UHFFFAOYSA-N
XLogP5.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.90
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-fluoro-4-methylpentyl)carbamate
CID 162414958
tert-butyl N-[3-[(2-chloro-6-fluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]carbamate
CID 18434979
(2E,4E)-11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 19812067
(2E,4E)-11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 19812078
4-(5-chloro-2-fluorobenzyloxy)-N-(isopropyl)butylamine
CID 21196071
4-(2-fluoro-5-chlorobenzyloxy)-N-(t-butoxycarbonyl)-N-(isopropyl)butylamine
CID 21196096
(4-chlorophenyl)methyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 23366848
11-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 54021724
11-[(2-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 54429360
11-[(3-chloro-4-fluorophenyl)methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 54453151
methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate
CID 58017381
(R)-tert-butyl 3-((R)-(2-aminoethoxy)(3-chloro-4-fluorophenyl)methyl)piperidine-1-carboxylate
CID 58017391

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate?
The IUPAC name of [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate (CID 67695341) is [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate.
What is the SMILES notation for [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate?
The canonical SMILES for [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate is CC(C)CCCCNC(=O)OCC(C)COCc1cc(Cl)ccc1F.
What is the InChIKey of [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate?
The InChIKey is WUUDQDMLMGUOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClFNO3/c1-14(2)6-4-5-9-22-19(23)25-12-15(3)11-24-13-16-10-17(20)7-8-18(16)21/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3,(H,22,23).
What are the key properties of [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate?
[3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate has a molecular weight of 373.90 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chloro-2-fluorophenyl)methoxy]-2-methylpropyl] N-(5-methylhexyl)carbamate is sourced from PubChem (CID 67695341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).