7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine

C13H14ClF2N5O — CID 177336456

IUPAC7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
SMILESFCCCCN1CCOc2cc(Cl)c(F)c(-c3nn[nH]n3)c21
InChIInChI=1S/C13H14ClF2N5O/c14-8-7-9-12(10(11(8)16)13-17-19-20-18-13)21(5-6-22-9)4-2-1-3-15/h7H,1-6H2,(H,17,18,19,20)
InChIKeyCUZZHUGSZBVQPF-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.61
Rot. Bonds5

About 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine

7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 177336456) has the molecular formula C13H14ClF2N5O and a molecular weight of 329.74 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
PubChem CID177336456
Molecular FormulaC13H14ClF2N5O
Molecular Weight329.74 g/mol
Exact Mass329.09
IUPAC Name7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine
SMILESFCCCCN1CCOc2cc(Cl)c(F)c(-c3nn[nH]n3)c21
InChIInChI=1S/C13H14ClF2N5O/c14-8-7-9-12(10(11(8)16)13-17-19-20-18-13)21(5-6-22-9)4-2-1-3-15/h7H,1-6H2,(H,17,18,19,20)
InChIKeyCUZZHUGSZBVQPF-UHFFFAOYSA-N
XLogP2.61
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine (CID 177336456) is 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine is FCCCCN1CCOc2cc(Cl)c(F)c(-c3nn[nH]n3)c21.
What is the InChIKey of 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CUZZHUGSZBVQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N5O/c14-8-7-9-12(10(11(8)16)13-17-19-20-18-13)21(5-6-22-9)4-2-1-3-15/h7H,1-6H2,(H,17,18,19,20).
What are the key properties of 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine?
7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 329.74 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-(4-fluorobutyl)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 177336456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).