1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane

C14H26FN — CID 139500899

IUPAC1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane
SMILESCC(C)=C1CN(F)C(C)CC(C)C1C(C)C
InChIInChI=1S/C14H26FN/c1-9(2)13-8-16(15)12(6)7-11(5)14(13)10(3)4/h10-12,14H,7-8H2,1-6H3
InChIKeySRSSNVILRYHNPX-UHFFFAOYSA-N
MW227.37 g/mol
LogP4.21
Rot. Bonds1

About 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane

1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane (PubChem CID 139500899) has the molecular formula C14H26FN and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane.

Molecular Properties

Compound Name1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane
PubChem CID139500899
Molecular FormulaC14H26FN
Molecular Weight227.37 g/mol
Exact Mass227.20
IUPAC Name1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane
SMILESCC(C)=C1CN(F)C(C)CC(C)C1C(C)C
InChIInChI=1S/C14H26FN/c1-9(2)13-8-16(15)12(6)7-11(5)14(13)10(3)4/h10-12,14H,7-8H2,1-6H3
InChIKeySRSSNVILRYHNPX-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane?
The IUPAC name of 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane (CID 139500899) is 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane.
What is the SMILES notation for 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane?
The canonical SMILES for 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane is CC(C)=C1CN(F)C(C)CC(C)C1C(C)C.
What is the InChIKey of 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane?
The InChIKey is SRSSNVILRYHNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FN/c1-9(2)13-8-16(15)12(6)7-11(5)14(13)10(3)4/h10-12,14H,7-8H2,1-6H3.
What are the key properties of 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane?
1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane has a molecular weight of 227.37 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane is sourced from PubChem (CID 139500899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).