2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate

C16H22ClF3N2O4 — CID 170651173

IUPAC2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate
SMILESCCCC(OC(=O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl)C(C)(C)C
InChIInChI=1S/C16H22ClF3N2O4/c1-5-6-10(14(2,3)4)26-13(23)22-11-9(7-8-21-12(11)17)15(24,25)16(18,19)20/h7-8,10,24-25H,5-6H2,1-4H3,(H,22,23)
InChIKeyKCEAEUMBKAMCRI-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.20
Rot. Bonds5

About 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate

2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate (PubChem CID 170651173) has the molecular formula C16H22ClF3N2O4 and a molecular weight of 398.81 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate
PubChem CID170651173
Molecular FormulaC16H22ClF3N2O4
Molecular Weight398.81 g/mol
Exact Mass398.12
IUPAC Name2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate
SMILESCCCC(OC(=O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl)C(C)(C)C
InChIInChI=1S/C16H22ClF3N2O4/c1-5-6-10(14(2,3)4)26-13(23)22-11-9(7-8-21-12(11)17)15(24,25)16(18,19)20/h7-8,10,24-25H,5-6H2,1-4H3,(H,22,23)
InChIKeyKCEAEUMBKAMCRI-UHFFFAOYSA-N
XLogP4.20
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
The IUPAC name of 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate (CID 170651173) is 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
The canonical SMILES for 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate is CCCC(OC(=O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
The InChIKey is KCEAEUMBKAMCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N2O4/c1-5-6-10(14(2,3)4)26-13(23)22-11-9(7-8-21-12(11)17)15(24,25)16(18,19)20/h7-8,10,24-25H,5-6H2,1-4H3,(H,22,23).
What are the key properties of 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate has a molecular weight of 398.81 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-yl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 170651173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).