(2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine

C20H29FN2 — CID 143335852

IUPAC(2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCN(C)C[C@@H](N)C[C@H]1CC2C=C(F)C=CC2CC2C=CC=CC21
InChIInChI=1S/C20H29FN2/c1-23(2)13-19(22)12-17-10-16-11-18(21)8-7-14(16)9-15-5-3-4-6-20(15)17/h3-8,11,14-17,19-20H,9-10,12-13,22H2,1-2H3/t14?,15?,16?,17-,19+,20?/m1/s1
InChIKeyOFBOFGJINDLIPT-BJQCYDFOSA-N
MW316.46 g/mol
LogP3.69
Rot. Bonds4

About (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine

(2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 143335852) has the molecular formula C20H29FN2 and a molecular weight of 316.46 g/mol. Its IUPAC name is (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID143335852
Molecular FormulaC20H29FN2
Molecular Weight316.46 g/mol
Exact Mass316.23
IUPAC Name(2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCN(C)C[C@@H](N)C[C@H]1CC2C=C(F)C=CC2CC2C=CC=CC21
InChIInChI=1S/C20H29FN2/c1-23(2)13-19(22)12-17-10-16-11-18(21)8-7-14(16)9-15-5-3-4-6-20(15)17/h3-8,11,14-17,19-20H,9-10,12-13,22H2,1-2H3/t14?,15?,16?,17-,19+,20?/m1/s1
InChIKeyOFBOFGJINDLIPT-BJQCYDFOSA-N
XLogP3.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine (CID 143335852) is (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine is CN(C)C[C@@H](N)C[C@H]1CC2C=C(F)C=CC2CC2C=CC=CC21.
What is the InChIKey of (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is OFBOFGJINDLIPT-BJQCYDFOSA-N. The full InChI is InChI=1S/C20H29FN2/c1-23(2)13-19(22)12-17-10-16-11-18(21)8-7-14(16)9-15-5-3-4-6-20(15)17/h3-8,11,14-17,19-20H,9-10,12-13,22H2,1-2H3/t14?,15?,16?,17-,19+,20?/m1/s1.
What are the key properties of (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine?
(2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 316.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-4,6,12,14-tetraenyl]-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 143335852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).