(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol

C16H21BrClFO2 — CID 106762178

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol
SMILESCCOC1(C(O)c2ccc(Br)c(Cl)c2F)CCCCCC1
InChIInChI=1S/C16H21BrClFO2/c1-2-21-16(9-5-3-4-6-10-16)15(20)11-7-8-12(17)13(18)14(11)19/h7-8,15,20H,2-6,9-10H2,1H3
InChIKeyYBVARXOAJWSAKZ-UHFFFAOYSA-N
MW379.70 g/mol
LogP5.40
Rot. Bonds4

About (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol

(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol (PubChem CID 106762178) has the molecular formula C16H21BrClFO2 and a molecular weight of 379.70 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol
PubChem CID106762178
Molecular FormulaC16H21BrClFO2
Molecular Weight379.70 g/mol
Exact Mass378.04
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol
SMILESCCOC1(C(O)c2ccc(Br)c(Cl)c2F)CCCCCC1
InChIInChI=1S/C16H21BrClFO2/c1-2-21-16(9-5-3-4-6-10-16)15(20)11-7-8-12(17)13(18)14(11)19/h7-8,15,20H,2-6,9-10H2,1H3
InChIKeyYBVARXOAJWSAKZ-UHFFFAOYSA-N
XLogP5.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.70
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 106763019
(4-chloro-2-fluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 116753618
1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]cyclohexan-1-ol
CID 106762196
(3-bromo-2,6-difluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 106942119
(2,3-difluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 116753674
(2-chloro-5-fluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 105394608
(5-bromo-2-fluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 116753761
(1-ethoxycyclohexyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 116753675
(3,5-difluorophenyl)-(1-ethoxycycloheptyl)methanol
CID 116756092
(2,4-dimethylphenyl)-(1-ethoxycyclohexyl)methanol
CID 116753536
1-[(4-bromo-3-chloro-2-fluorophenyl)-hydroxymethyl]-4-methylcyclohexan-1-ol
CID 106762198
(5-chlorothiophen-2-yl)-(1-ethoxycyclohexyl)methanol
CID 116753583

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol (CID 106762178) is (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol is CCOC1(C(O)c2ccc(Br)c(Cl)c2F)CCCCCC1.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol?
The InChIKey is YBVARXOAJWSAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClFO2/c1-2-21-16(9-5-3-4-6-10-16)15(20)11-7-8-12(17)13(18)14(11)19/h7-8,15,20H,2-6,9-10H2,1H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol?
(4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol has a molecular weight of 379.70 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(1-ethoxycycloheptyl)methanol is sourced from PubChem (CID 106762178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).