1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol

C16H22Cl2FNO — CID 79125689

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
SMILESCC1CCC(CN)(C(C)(O)c2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C16H22Cl2FNO/c1-10-3-5-16(9-20,6-4-10)15(2,21)11-7-14(19)13(18)8-12(11)17/h7-8,10,21H,3-6,9,20H2,1-2H3
InChIKeyRQHCEVGQYDAHPN-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.50
Rot. Bonds3

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol

1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol (PubChem CID 79125689) has the molecular formula C16H22Cl2FNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
PubChem CID79125689
Molecular FormulaC16H22Cl2FNO
Molecular Weight334.26 g/mol
Exact Mass333.11
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol
SMILESCC1CCC(CN)(C(C)(O)c2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C16H22Cl2FNO/c1-10-3-5-16(9-20,6-4-10)15(2,21)11-7-14(19)13(18)8-12(11)17/h7-8,10,21H,3-6,9,20H2,1-2H3
InChIKeyRQHCEVGQYDAHPN-UHFFFAOYSA-N
XLogP4.50
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol (CID 79125689) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol is CC1CCC(CN)(C(C)(O)c2cc(F)c(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The InChIKey is RQHCEVGQYDAHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2FNO/c1-10-3-5-16(9-20,6-4-10)15(2,21)11-7-14(19)13(18)8-12(11)17/h7-8,10,21H,3-6,9,20H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol?
1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol has a molecular weight of 334.26 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-1-(2,4-dichloro-5-fluorophenyl)ethanol is sourced from PubChem (CID 79125689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).