2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine

C19H28ClF2NO — CID 153338593

IUPAC2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine
SMILESCCNC1CCOCC1F.Fc1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H14ClF.C7H14FNO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9;1-2-9-7-3-4-10-5-6(7)8/h6-9H,1-5H2;6-7,9H,2-5H2,1H3
InChIKeyIBGNNWYKJHEYOA-UHFFFAOYSA-N
MW359.89 g/mol
LogP5.25
Rot. Bonds3

About 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine

2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine (PubChem CID 153338593) has the molecular formula C19H28ClF2NO and a molecular weight of 359.89 g/mol. Its IUPAC name is 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine.

Molecular Properties

Compound Name2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine
PubChem CID153338593
Molecular FormulaC19H28ClF2NO
Molecular Weight359.89 g/mol
Exact Mass359.18
IUPAC Name2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine
SMILESCCNC1CCOCC1F.Fc1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H14ClF.C7H14FNO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9;1-2-9-7-3-4-10-5-6(7)8/h6-9H,1-5H2;6-7,9H,2-5H2,1H3
InChIKeyIBGNNWYKJHEYOA-UHFFFAOYSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.89
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine?
The IUPAC name of 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine (CID 153338593) is 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine.
What is the SMILES notation for 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine?
The canonical SMILES for 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine is CCNC1CCOCC1F.Fc1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine?
The InChIKey is IBGNNWYKJHEYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF.C7H14FNO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9;1-2-9-7-3-4-10-5-6(7)8/h6-9H,1-5H2;6-7,9H,2-5H2,1H3.
What are the key properties of 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine?
2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine has a molecular weight of 359.89 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-cyclohexyl-4-fluorobenzene;N-ethyl-3-fluorooxan-4-amine is sourced from PubChem (CID 153338593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).