(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine

C16H17F6N — CID 132500493

IUPAC(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine
SMILESFC(F)(F)c1cc(NC2/C=C\CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N/c17-15(18,19)11-8-12(16(20,21)22)10-14(9-11)23-13-6-4-2-1-3-5-7-13/h4,6,8-10,13,23H,1-3,5,7H2/b6-4-
InChIKeyKCOGVZNDUBMLAB-XQRVVYSFSA-N
MW337.31 g/mol
LogP6.03
Rot. Bonds2

About (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine

(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine (PubChem CID 132500493) has the molecular formula C16H17F6N and a molecular weight of 337.31 g/mol. Its IUPAC name is (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine.

Molecular Properties

Compound Name(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine
PubChem CID132500493
Molecular FormulaC16H17F6N
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Name(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine
SMILESFC(F)(F)c1cc(NC2/C=C\CCCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F6N/c17-15(18,19)11-8-12(16(20,21)22)10-14(9-11)23-13-6-4-2-1-3-5-7-13/h4,6,8-10,13,23H,1-3,5,7H2/b6-4-
InChIKeyKCOGVZNDUBMLAB-XQRVVYSFSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.31
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine?
The IUPAC name of (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine (CID 132500493) is (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine.
What is the SMILES notation for (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine?
The canonical SMILES for (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine is FC(F)(F)c1cc(NC2/C=C\CCCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine?
The InChIKey is KCOGVZNDUBMLAB-XQRVVYSFSA-N. The full InChI is InChI=1S/C16H17F6N/c17-15(18,19)11-8-12(16(20,21)22)10-14(9-11)23-13-6-4-2-1-3-5-7-13/h4,6,8-10,13,23H,1-3,5,7H2/b6-4-.
What are the key properties of (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine?
(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine has a molecular weight of 337.31 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine is sourced from PubChem (CID 132500493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).