4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline

C13H13ClF6N2 — CID 102095240

IUPAC4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline
SMILESCCc1nc2c(c(C(F)(F)C(F)(F)C(F)(F)Cl)n1)CCCC2
InChIInChI=1S/C13H13ClF6N2/c1-2-9-21-8-6-4-3-5-7(8)10(22-9)11(15,16)12(17,18)13(14,19)20/h2-6H2,1H3
InChIKeyVWUIOUATZKBHFG-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.48
Rot. Bonds4

About 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline

4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 102095240) has the molecular formula C13H13ClF6N2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline
PubChem CID102095240
Molecular FormulaC13H13ClF6N2
Molecular Weight346.70 g/mol
Exact Mass346.07
IUPAC Name4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline
SMILESCCc1nc2c(c(C(F)(F)C(F)(F)C(F)(F)Cl)n1)CCCC2
InChIInChI=1S/C13H13ClF6N2/c1-2-9-21-8-6-4-3-5-7(8)10(22-9)11(15,16)12(17,18)13(14,19)20/h2-6H2,1H3
InChIKeyVWUIOUATZKBHFG-UHFFFAOYSA-N
XLogP4.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 66969843
2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]acetic acid
CID 170886771
N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62191642
4-chloro-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 61392950
N-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]benzamide
CID 71797102
4-chloro-2-(2,2-dimethylpropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 63891705
2-phenyl-N-[2-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]ethyl]ethenesulfonamide
CID 71960518
4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 19744207
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 103476164
4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline
CID 103473539
2-(azepan-1-yl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 17382095

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline (CID 102095240) is 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline is CCc1nc2c(c(C(F)(F)C(F)(F)C(F)(F)Cl)n1)CCCC2.
What is the InChIKey of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is VWUIOUATZKBHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF6N2/c1-2-9-21-8-6-4-3-5-7(8)10(22-9)11(15,16)12(17,18)13(14,19)20/h2-6H2,1H3.
What are the key properties of 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline?
4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 346.70 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-2-ethyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 102095240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).