6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine

C12H18FN3 — CID 90050872

IUPAC6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine
SMILESC=C1C=C(N[C@H](C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C12H18FN3/c1-7(2)9(4)16-11-5-8(3)12(14)15-6-10(11)13/h5-7,9,16H,3H2,1-2,4H3,(H2,14,15)/t9-/m1/s1
InChIKeyYEJXGFAUUPAIOI-SECBINFHSA-N
MW223.29 g/mol
LogP2.24
Rot. Bonds3

About 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine

6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine (PubChem CID 90050872) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine
PubChem CID90050872
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine
SMILESC=C1C=C(N[C@H](C)C(C)C)C(F)=CN=C1N
InChIInChI=1S/C12H18FN3/c1-7(2)9(4)16-11-5-8(3)12(14)15-6-10(11)13/h5-7,9,16H,3H2,1-2,4H3,(H2,14,15)/t9-/m1/s1
InChIKeyYEJXGFAUUPAIOI-SECBINFHSA-N
XLogP2.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 90050869
CID 90050869
CID 90126419
CID 90126419
CID 90126468
CID 90126468
CID 90137030
CID 90137030
CID 90137034
CID 90137034
CID 121461583
CID 121461583
CID 121461584
CID 121461584
CID 126755957
CID 126755957
CID 162591668
CID 162591668
CID 90050955
CID 90050955
CID 90126466
CID 90126466
CID 90137031
CID 90137031

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine?
The IUPAC name of 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine (CID 90050872) is 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine.
What is the SMILES notation for 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine?
The canonical SMILES for 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine is C=C1C=C(N[C@H](C)C(C)C)C(F)=CN=C1N.
What is the InChIKey of 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine?
The InChIKey is YEJXGFAUUPAIOI-SECBINFHSA-N. The full InChI is InChI=1S/C12H18FN3/c1-7(2)9(4)16-11-5-8(3)12(14)15-6-10(11)13/h5-7,9,16H,3H2,1-2,4H3,(H2,14,15)/t9-/m1/s1.
What are the key properties of 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine?
6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine has a molecular weight of 223.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-N-[(2R)-3-methylbutan-2-yl]-3-methylideneazepine-2,5-diamine is sourced from PubChem (CID 90050872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).