1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine

C17H25ClFN — CID 102617496

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(N)(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C17H25ClFN/c1-11(2)15-6-4-12(3)9-17(15,20)10-13-8-14(19)5-7-16(13)18/h5,7-8,11-12,15H,4,6,9-10,20H2,1-3H3
InChIKeyZATRLITZZVZQTQ-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.81
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine

1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine (PubChem CID 102617496) has the molecular formula C17H25ClFN and a molecular weight of 297.85 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
PubChem CID102617496
Molecular FormulaC17H25ClFN
Molecular Weight297.85 g/mol
Exact Mass297.17
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
SMILESCC1CCC(C(C)C)C(N)(Cc2cc(F)ccc2Cl)C1
InChIInChI=1S/C17H25ClFN/c1-11(2)15-6-4-12(3)9-17(15,20)10-13-8-14(19)5-7-16(13)18/h5,7-8,11-12,15H,4,6,9-10,20H2,1-3H3
InChIKeyZATRLITZZVZQTQ-UHFFFAOYSA-N
XLogP4.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine (CID 102617496) is 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine is CC1CCC(C(C)C)C(N)(Cc2cc(F)ccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
The InChIKey is ZATRLITZZVZQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-11(2)15-6-4-12(3)9-17(15,20)10-13-8-14(19)5-7-16(13)18/h5,7-8,11-12,15H,4,6,9-10,20H2,1-3H3.
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine?
1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine has a molecular weight of 297.85 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 102617496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).