ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate

C10H14F2N4O2 — CID 114225465

IUPACethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC1CCC(F)(F)C1
InChIInChI=1S/C10H14F2N4O2/c1-2-18-9(17)8-13-14-15-16(8)6-7-3-4-10(11,12)5-7/h7H,2-6H2,1H3
InChIKeyMCDSVZNFZCSBFM-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.29
Rot. Bonds4

About ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate

ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate (PubChem CID 114225465) has the molecular formula C10H14F2N4O2 and a molecular weight of 260.24 g/mol. Its IUPAC name is ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate
PubChem CID114225465
Molecular FormulaC10H14F2N4O2
Molecular Weight260.24 g/mol
Exact Mass260.11
IUPAC Nameethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC1CCC(F)(F)C1
InChIInChI=1S/C10H14F2N4O2/c1-2-18-9(17)8-13-14-15-16(8)6-7-3-4-10(11,12)5-7/h7H,2-6H2,1H3
InChIKeyMCDSVZNFZCSBFM-UHFFFAOYSA-N
XLogP1.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 72023684
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CID 79317372
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CID 79317844
CID 79317844
CID 114226621
CID 114226621
CID 115519663
CID 115519663
CID 68067859
CID 68067859
CID 79317290
CID 79317290
CID 79317460
CID 79317460
CID 79317466
CID 79317466
CID 79317696
CID 79317696
CID 79318019
CID 79318019
CID 79318083
CID 79318083

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate (CID 114225465) is ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC1CCC(F)(F)C1.
What is the InChIKey of ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate?
The InChIKey is MCDSVZNFZCSBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O2/c1-2-18-9(17)8-13-14-15-16(8)6-7-3-4-10(11,12)5-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate has a molecular weight of 260.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,3-difluorocyclopentyl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 114225465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).