2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene

C21H47F3N2 — CID 144538916

IUPAC2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene
SMILESC=C.C=CC.CC(C)C(C)(F)F.CCNC(C)CC.CNCCCCF
InChIInChI=1S/C6H15N.C5H10F2.C5H12FN.C3H6.C2H4/c1-4-6(3)7-5-2;1-4(2)5(3,6)7;1-7-5-3-2-4-6;1-3-2;1-2/h6-7H,4-5H2,1-3H3;4H,1-3H3;7H,2-5H2,1H3;3H,1H2,2H3;1-2H2
InChIKeyXUBDKJSSLYGTNI-UHFFFAOYSA-N
MW384.62 g/mol
LogP6.64
Rot. Bonds8

About 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene

2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene (PubChem CID 144538916) has the molecular formula C21H47F3N2 and a molecular weight of 384.62 g/mol. Its IUPAC name is 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene.

Molecular Properties

Compound Name2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene
PubChem CID144538916
Molecular FormulaC21H47F3N2
Molecular Weight384.62 g/mol
Exact Mass384.37
IUPAC Name2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene
SMILESC=C.C=CC.CC(C)C(C)(F)F.CCNC(C)CC.CNCCCCF
InChIInChI=1S/C6H15N.C5H10F2.C5H12FN.C3H6.C2H4/c1-4-6(3)7-5-2;1-4(2)5(3,6)7;1-7-5-3-2-4-6;1-3-2;1-2/h6-7H,4-5H2,1-3H3;4H,1-3H3;7H,2-5H2,1H3;3H,1H2,2H3;1-2H2
InChIKeyXUBDKJSSLYGTNI-UHFFFAOYSA-N
XLogP6.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.62
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-N-(3,3,3-trifluoropropyl)butan-1-amine;prop-1-ene
CID 144359037
N-tert-butylbutan-1-amine;2-methyl-N-prop-2-enylpropan-2-amine;2-methyl-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 160886122
1,1,1-trifluoro-3-methyl-N-prop-2-enylbutan-2-amine
CID 163747208
3-methylbut-1-ene;3-methyl-N-(3-methylbutyl)-N-propan-2-ylbutan-1-amine;3-methyl-N-propan-2-ylbutan-1-amine
CID 158615600

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene?
The IUPAC name of 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene (CID 144538916) is 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene.
What is the SMILES notation for 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene?
The canonical SMILES for 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene is C=C.C=CC.CC(C)C(C)(F)F.CCNC(C)CC.CNCCCCF.
What is the InChIKey of 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene?
The InChIKey is XUBDKJSSLYGTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C5H10F2.C5H12FN.C3H6.C2H4/c1-4-6(3)7-5-2;1-4(2)5(3,6)7;1-7-5-3-2-4-6;1-3-2;1-2/h6-7H,4-5H2,1-3H3;4H,1-3H3;7H,2-5H2,1H3;3H,1H2,2H3;1-2H2.
What are the key properties of 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene?
2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene has a molecular weight of 384.62 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methylbutane;ethene;N-ethylbutan-2-amine;4-fluoro-N-methylbutan-1-amine;prop-1-ene is sourced from PubChem (CID 144538916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).