4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)

C18H23F7N2O4 — CID 162320041

IUPAC4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccc(F)cc1)C1CCC(N)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN2.2C2HF3O2/c1-17(14-8-6-13(16)7-9-14)10-11-2-4-12(15)5-3-11;2*3-2(4,5)1(6)7/h2-5,13-14H,6-10,16H2,1H3;2*(H,6,7)
InChIKeyPQTNFAPKWPNIRA-UHFFFAOYSA-N
MW464.38 g/mol
LogP3.79
Rot. Bonds3

About 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)

4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162320041) has the molecular formula C18H23F7N2O4 and a molecular weight of 464.38 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162320041
Molecular FormulaC18H23F7N2O4
Molecular Weight464.38 g/mol
Exact Mass464.15
IUPAC Name4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccc(F)cc1)C1CCC(N)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN2.2C2HF3O2/c1-17(14-8-6-13(16)7-9-14)10-11-2-4-12(15)5-3-11;2*3-2(4,5)1(6)7/h2-5,13-14H,6-10,16H2,1H3;2*(H,6,7)
InChIKeyPQTNFAPKWPNIRA-UHFFFAOYSA-N
XLogP3.79
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid) (CID 162320041) is 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccc(F)cc1)C1CCC(N)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PQTNFAPKWPNIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2.2C2HF3O2/c1-17(14-8-6-13(16)7-9-14)10-11-2-4-12(15)5-3-11;2*3-2(4,5)1(6)7/h2-5,13-14H,6-10,16H2,1H3;2*(H,6,7).
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)?
4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 464.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162320041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).