2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine

C14H19F3N2 — CID 123477171

IUPAC2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine
SMILESCC#CC(CN)/N=C1/C=CC(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2/c1-3-4-13(9-18)19-12-7-5-11(6-8-12)10(2)14(15,16)17/h5,7,10-11,13H,6,8-9,18H2,1-2H3/b19-12-
InChIKeyYWQHUMIRXBGVMK-UNOMPAQXSA-N
MW272.31 g/mol
LogP2.94
Rot. Bonds3

About 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine

2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine (PubChem CID 123477171) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine.

Molecular Properties

Compound Name2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine
PubChem CID123477171
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine
SMILESCC#CC(CN)/N=C1/C=CC(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2/c1-3-4-13(9-18)19-12-7-5-11(6-8-12)10(2)14(15,16)17/h5,7,10-11,13H,6,8-9,18H2,1-2H3/b19-12-
InChIKeyYWQHUMIRXBGVMK-UNOMPAQXSA-N
XLogP2.94
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Propan-2-ylcyclohex-2-en-1-ylidene)amino]ethanamine
CID 123495440

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine?
The IUPAC name of 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine (CID 123477171) is 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine.
What is the SMILES notation for 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine?
The canonical SMILES for 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine is CC#CC(CN)/N=C1/C=CC(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine?
The InChIKey is YWQHUMIRXBGVMK-UNOMPAQXSA-N. The full InChI is InChI=1S/C14H19F3N2/c1-3-4-13(9-18)19-12-7-5-11(6-8-12)10(2)14(15,16)17/h5,7,10-11,13H,6,8-9,18H2,1-2H3/b19-12-.
What are the key properties of 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine?
2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine has a molecular weight of 272.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1,1-trifluoropropan-2-yl)cyclohex-2-en-1-ylidene]amino]pent-3-yn-1-amine is sourced from PubChem (CID 123477171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).