N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine

C14H24F2N4 — CID 105182164

IUPACN-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)C1CCC(F)(F)CC1
InChIInChI=1S/C14H24F2N4/c1-3-9-20-12(10-18-19-20)13(17-4-2)11-5-7-14(15,16)8-6-11/h10-11,13,17H,3-9H2,1-2H3
InChIKeyZZJLAWLRKWAHJI-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.16
Rot. Bonds6

About N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 105182164) has the molecular formula C14H24F2N4 and a molecular weight of 286.37 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID105182164
Molecular FormulaC14H24F2N4
Molecular Weight286.37 g/mol
Exact Mass286.20
IUPAC NameN-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)C1CCC(F)(F)CC1
InChIInChI=1S/C14H24F2N4/c1-3-9-20-12(10-18-19-20)13(17-4-2)11-5-7-14(15,16)8-6-11/h10-11,13,17H,3-9H2,1-2H3
InChIKeyZZJLAWLRKWAHJI-UHFFFAOYSA-N
XLogP3.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 105182164) is N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is ZZJLAWLRKWAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N4/c1-3-9-20-12(10-18-19-20)13(17-4-2)11-5-7-14(15,16)8-6-11/h10-11,13,17H,3-9H2,1-2H3.
What are the key properties of N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 286.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105182164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).