[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine

C13H15Cl2F2N — CID 68673939

IUPAC[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine
SMILESNCC1(c2ccc(Cl)c(Cl)c2)CCC(F)(F)CC1
InChIInChI=1S/C13H15Cl2F2N/c14-10-2-1-9(7-11(10)15)12(8-18)3-5-13(16,17)6-4-12/h1-2,7H,3-6,8,18H2
InChIKeyCZJYICKGFVLVQZ-UHFFFAOYSA-N
MW294.17 g/mol
LogP4.40
Rot. Bonds2

About [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine

[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine (PubChem CID 68673939) has the molecular formula C13H15Cl2F2N and a molecular weight of 294.17 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine
PubChem CID68673939
Molecular FormulaC13H15Cl2F2N
Molecular Weight294.17 g/mol
Exact Mass293.05
IUPAC Name[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine
SMILESNCC1(c2ccc(Cl)c(Cl)c2)CCC(F)(F)CC1
InChIInChI=1S/C13H15Cl2F2N/c14-10-2-1-9(7-11(10)15)12(8-18)3-5-13(16,17)6-4-12/h1-2,7H,3-6,8,18H2
InChIKeyCZJYICKGFVLVQZ-UHFFFAOYSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine?
The IUPAC name of [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine (CID 68673939) is [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine?
The canonical SMILES for [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine is NCC1(c2ccc(Cl)c(Cl)c2)CCC(F)(F)CC1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine?
The InChIKey is CZJYICKGFVLVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2F2N/c14-10-2-1-9(7-11(10)15)12(8-18)3-5-13(16,17)6-4-12/h1-2,7H,3-6,8,18H2.
What are the key properties of [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine?
[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine has a molecular weight of 294.17 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]methanamine is sourced from PubChem (CID 68673939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).