2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine

C32H30F2N2 — CID 139086596

IUPAC2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine
SMILESCC(=N\c1ccc(F)cc1[C@H](C)c1ccccc1)/C(C)=N/c1ccc(F)cc1[C@@H](C)c1ccccc1
InChIInChI=1S/C32H30F2N2/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26/h5-22H,1-4H3/b35-23+,36-24+/t21-,22+
InChIKeyRQSHHKCBCVIWFC-KENCPEGRSA-N
MW480.60 g/mol
LogP9.15
Rot. Bonds7

About 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine

2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine (PubChem CID 139086596) has the molecular formula C32H30F2N2 and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine
PubChem CID139086596
Molecular FormulaC32H30F2N2
Molecular Weight480.60 g/mol
Exact Mass480.24
IUPAC Name2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine
SMILESCC(=N\c1ccc(F)cc1[C@H](C)c1ccccc1)/C(C)=N/c1ccc(F)cc1[C@@H](C)c1ccccc1
InChIInChI=1S/C32H30F2N2/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26/h5-22H,1-4H3/b35-23+,36-24+/t21-,22+
InChIKeyRQSHHKCBCVIWFC-KENCPEGRSA-N
XLogP9.15
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine?
The IUPAC name of 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine (CID 139086596) is 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine is CC(=N\c1ccc(F)cc1[C@H](C)c1ccccc1)/C(C)=N/c1ccc(F)cc1[C@@H](C)c1ccccc1.
What is the InChIKey of 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine?
The InChIKey is RQSHHKCBCVIWFC-KENCPEGRSA-N. The full InChI is InChI=1S/C32H30F2N2/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26/h5-22H,1-4H3/b35-23+,36-24+/t21-,22+.
What are the key properties of 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine?
2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine has a molecular weight of 480.60 g/mol, XLogP of 9.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-fluoro-2-[(1S)-1-phenylethyl]phenyl]-3-N-[4-fluoro-2-[(1R)-1-phenylethyl]phenyl]butane-2,3-diimine is sourced from PubChem (CID 139086596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).