4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine

C16H24ClFN2 — CID 114453799

IUPAC4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(Cc1cc(F)cc(Cl)c1)C1CCC(N)CC1
InChIInChI=1S/C16H24ClFN2/c1-2-7-20(16-5-3-15(19)4-6-16)11-12-8-13(17)10-14(18)9-12/h8-10,15-16H,2-7,11,19H2,1H3
InChIKeyLYPPPJMYBLAVML-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.96
Rot. Bonds5

About 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine

4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine (PubChem CID 114453799) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine
PubChem CID114453799
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC Name4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(Cc1cc(F)cc(Cl)c1)C1CCC(N)CC1
InChIInChI=1S/C16H24ClFN2/c1-2-7-20(16-5-3-15(19)4-6-16)11-12-8-13(17)10-14(18)9-12/h8-10,15-16H,2-7,11,19H2,1H3
InChIKeyLYPPPJMYBLAVML-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine (CID 114453799) is 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine is CCCN(Cc1cc(F)cc(Cl)c1)C1CCC(N)CC1.
What is the InChIKey of 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine?
The InChIKey is LYPPPJMYBLAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-2-7-20(16-5-3-15(19)4-6-16)11-12-8-13(17)10-14(18)9-12/h8-10,15-16H,2-7,11,19H2,1H3.
What are the key properties of 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine?
4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine has a molecular weight of 298.83 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chloro-5-fluorophenyl)methyl]-4-N-propylcyclohexane-1,4-diamine is sourced from PubChem (CID 114453799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).