(2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide

C17H18F2N2O3 — CID 5396307

IUPAC(2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N/N=C\c1ccco1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H18F2N2O3/c1-11(2)15(12-5-7-13(8-6-12)24-17(18)19)16(22)21-20-10-14-4-3-9-23-14/h3-11,15,17H,1-2H3,(H,21,22)/b20-10-/t15-/m1/s1
InChIKeyONIIVFAYNFETHA-RKQRPNFGSA-N
MW336.34 g/mol
LogP3.77
Rot. Bonds7

About (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide

(2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide (PubChem CID 5396307) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide
PubChem CID5396307
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide
SMILESCC(C)[C@@H](C(=O)N/N=C\c1ccco1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H18F2N2O3/c1-11(2)15(12-5-7-13(8-6-12)24-17(18)19)16(22)21-20-10-14-4-3-9-23-14/h3-11,15,17H,1-2H3,(H,21,22)/b20-10-/t15-/m1/s1
InChIKeyONIIVFAYNFETHA-RKQRPNFGSA-N
XLogP3.77
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-furan-2-ylmethylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 75202374
N-(furan-2-ylmethylideneamino)-4-(3-methylbutoxy)benzamide
CID 4927464
2-(4-chloro-3,5-dimethylphenoxy)-N-(furan-2-ylmethylideneamino)propanamide
CID 2789048
N-[(Z)-furan-2-ylmethylideneamino]-4-methoxybenzamide
CID 5372129
(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
N-(furan-2-ylmethylideneamino)-4-(2-methylpropanoylamino)benzamide
CID 4924959
N-[(E)-furan-2-ylmethylideneamino]-4-phenoxybenzamide
CID 166606480
N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-3-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 46229039
N-[(E)-furan-2-ylmethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 6896656
(2S)-2-(4-chlorophenoxy)-N-[[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]propanamide
CID 129437784
tert-butyl N-[(2S)-1-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 56933869
2-(benzotriazol-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 5050404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide?
The IUPAC name of (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide (CID 5396307) is (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide?
The canonical SMILES for (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide is CC(C)[C@@H](C(=O)N/N=C\c1ccco1)c1ccc(OC(F)F)cc1.
What is the InChIKey of (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide?
The InChIKey is ONIIVFAYNFETHA-RKQRPNFGSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-11(2)15(12-5-7-13(8-6-12)24-17(18)19)16(22)21-20-10-14-4-3-9-23-14/h3-11,15,17H,1-2H3,(H,21,22)/b20-10-/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide?
(2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide has a molecular weight of 336.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(difluoromethoxy)phenyl]-N-[(Z)-furan-2-ylmethylideneamino]-3-methylbutanamide is sourced from PubChem (CID 5396307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).