N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide

C19H24ClF2NO — CID 170581177

IUPACN-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(c1c(F)ccc(Cl)c1F)C1(C)CC2CC2C1
InChIInChI=1S/C19H24ClF2NO/c1-4-10(2)18(24)23-17(19(3)8-11-7-12(11)9-19)15-14(21)6-5-13(20)16(15)22/h5-6,10-12,17H,4,7-9H2,1-3H3,(H,23,24)
InChIKeyOIUUTGNCXSCIDE-UHFFFAOYSA-N
MW355.86 g/mol
LogP5.26
Rot. Bonds5

About N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide

N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide (PubChem CID 170581177) has the molecular formula C19H24ClF2NO and a molecular weight of 355.86 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide
PubChem CID170581177
Molecular FormulaC19H24ClF2NO
Molecular Weight355.86 g/mol
Exact Mass355.15
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NC(c1c(F)ccc(Cl)c1F)C1(C)CC2CC2C1
InChIInChI=1S/C19H24ClF2NO/c1-4-10(2)18(24)23-17(19(3)8-11-7-12(11)9-19)15-14(21)6-5-13(20)16(15)22/h5-6,10-12,17H,4,7-9H2,1-3H3,(H,23,24)
InChIKeyOIUUTGNCXSCIDE-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide (CID 170581177) is N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide is CCC(C)C(=O)NC(c1c(F)ccc(Cl)c1F)C1(C)CC2CC2C1.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide?
The InChIKey is OIUUTGNCXSCIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2NO/c1-4-10(2)18(24)23-17(19(3)8-11-7-12(11)9-19)15-14(21)6-5-13(20)16(15)22/h5-6,10-12,17H,4,7-9H2,1-3H3,(H,23,24).
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide?
N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide has a molecular weight of 355.86 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 170581177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).