ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol

C23H41F2NS — CID 142472178

IUPACethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol
SMILESC/C=C(C)\C(=C/C)C(F)(F)c1cccc(CN)c1.CC.CC.CC(C)(C)S
InChIInChI=1S/C15H19F2N.C4H10S.2C2H6/c1-4-11(3)14(5-2)15(16,17)13-8-6-7-12(9-13)10-18;1-4(2,3)5;2*1-2/h4-9H,10,18H2,1-3H3;5H,1-3H3;2*1-2H3/b11-4-,14-5+;;;
InChIKeyCPDYOXADKVPQBP-SVLDUOAGSA-N
MW401.65 g/mol
LogP7.92
Rot. Bonds4

About ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol

ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol (PubChem CID 142472178) has the molecular formula C23H41F2NS and a molecular weight of 401.65 g/mol. Its IUPAC name is ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol.

Molecular Properties

Compound Nameethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol
PubChem CID142472178
Molecular FormulaC23H41F2NS
Molecular Weight401.65 g/mol
Exact Mass401.29
IUPAC Nameethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol
SMILESC/C=C(C)\C(=C/C)C(F)(F)c1cccc(CN)c1.CC.CC.CC(C)(C)S
InChIInChI=1S/C15H19F2N.C4H10S.2C2H6/c1-4-11(3)14(5-2)15(16,17)13-8-6-7-12(9-13)10-18;1-4(2,3)5;2*1-2/h4-9H,10,18H2,1-3H3;5H,1-3H3;2*1-2H3/b11-4-,14-5+;;;
InChIKeyCPDYOXADKVPQBP-SVLDUOAGSA-N
XLogP7.92
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.65
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(2-fluoro-3,3-dimethylbutan-2-yl)phenyl]methanamine
CID 115026580
[3-(2-chloropropan-2-yl)phenyl]methanamine
CID 174940258
1-[3-(aminomethyl)phenyl]-1-cyclopropylethanol
CID 115018710
[3-(2-methylsulfonylpropan-2-yl)phenyl]methanamine
CID 115036313
1-[3-(aminooxymethyl)phenyl]-1,1-difluoropropan-2-one
CID 137389895
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663
[3-[(2-methylpropan-2-yl)oxy]phenyl]methanamine;hydrochloride
CID 126802306
4-(3-tert-butylphenyl)-2,2-difluorobutan-1-amine
CID 66581986
[3-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]methanamine
CID 115044421
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705
[3-[2-[2-(aminomethyl)phenyl]propan-2-yl]phenyl]methanamine
CID 150028791
[3-(bromomethyl)phenyl]methanamine
CID 67540206

Frequently Asked Questions

What is the IUPAC name of ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol?
The IUPAC name of ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol (CID 142472178) is ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol.
What is the SMILES notation for ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol?
The canonical SMILES for ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol is C/C=C(C)\C(=C/C)C(F)(F)c1cccc(CN)c1.CC.CC.CC(C)(C)S.
What is the InChIKey of ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol?
The InChIKey is CPDYOXADKVPQBP-SVLDUOAGSA-N. The full InChI is InChI=1S/C15H19F2N.C4H10S.2C2H6/c1-4-11(3)14(5-2)15(16,17)13-8-6-7-12(9-13)10-18;1-4(2,3)5;2*1-2/h4-9H,10,18H2,1-3H3;5H,1-3H3;2*1-2H3/b11-4-,14-5+;;;.
What are the key properties of ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol?
ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol has a molecular weight of 401.65 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[(Z,2E)-2-ethylidene-1,1-difluoro-3-methylpent-3-enyl]phenyl]methanamine;2-methylpropane-2-thiol is sourced from PubChem (CID 142472178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).