(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone

C16H19BrF2O2 — CID 106941879

IUPAC(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone
SMILESCCOC1(C(=O)c2c(F)ccc(Br)c2F)CCCCCC1
InChIInChI=1S/C16H19BrF2O2/c1-2-21-16(9-5-3-4-6-10-16)15(20)13-12(18)8-7-11(17)14(13)19/h7-8H,2-6,9-10H2,1H3
InChIKeyVQBPPVAFZQRVHL-UHFFFAOYSA-N
MW361.23 g/mol
LogP5.04
Rot. Bonds4

About (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone

(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone (PubChem CID 106941879) has the molecular formula C16H19BrF2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone
PubChem CID106941879
Molecular FormulaC16H19BrF2O2
Molecular Weight361.23 g/mol
Exact Mass360.05
IUPAC Name(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone
SMILESCCOC1(C(=O)c2c(F)ccc(Br)c2F)CCCCCC1
InChIInChI=1S/C16H19BrF2O2/c1-2-21-16(9-5-3-4-6-10-16)15(20)13-12(18)8-7-11(17)14(13)19/h7-8H,2-6,9-10H2,1H3
InChIKeyVQBPPVAFZQRVHL-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.23
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxycycloheptyl)-(4-fluoro-3-methylphenyl)methanone
CID 116750796
(1-ethoxycyclohexyl)-(4-fluorophenyl)methanone
CID 116748423
(2,6-dimethoxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 116810109
(1-ethoxycycloheptyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103395364
(3-bromo-2,6-difluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 106942119
(1-ethoxycyclohexyl)-(4-methylphenyl)methanone
CID 116748478
(1-ethoxycycloheptyl)-(4-fluoro-2-methylphenyl)methanone
CID 116750841
(1-ethoxycyclohexyl)-(5-fluoro-3-pyridinyl)methanone
CID 116748235
(1-ethoxycyclohexyl)-(4-ethylphenyl)methanone
CID 116748429
2-(2-bromophenyl)-1-(1-ethoxycycloheptyl)ethanone
CID 116750764
(2-amino-4-methyl-3-pyridinyl)-(1-ethoxycycloheptyl)methanone
CID 116750801
(3,4-dichlorophenyl)-(1-ethoxycycloheptyl)methanone
CID 116750698

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone (CID 106941879) is (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone is CCOC1(C(=O)c2c(F)ccc(Br)c2F)CCCCCC1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone?
The InChIKey is VQBPPVAFZQRVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2O2/c1-2-21-16(9-5-3-4-6-10-16)15(20)13-12(18)8-7-11(17)14(13)19/h7-8H,2-6,9-10H2,1H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone?
(3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone has a molecular weight of 361.23 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(1-ethoxycycloheptyl)methanone is sourced from PubChem (CID 106941879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).