3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline

C14H16ClF2N3O — CID 103817788

IUPAC3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)n1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C14H16ClF2N3O/c1-9(2)20-8-10(7-19-20)6-18-11-3-4-13(12(15)5-11)21-14(16)17/h3-5,7-9,14,18H,6H2,1-2H3
InChIKeyKIUOMXGOPHDHAB-UHFFFAOYSA-N
MW315.75 g/mol
LogP4.33
Rot. Bonds6

About 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline

3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (PubChem CID 103817788) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
PubChem CID103817788
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
SMILESCC(C)n1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1
InChIInChI=1S/C14H16ClF2N3O/c1-9(2)20-8-10(7-19-20)6-18-11-3-4-13(12(15)5-11)21-14(16)17/h3-5,7-9,14,18H,6H2,1-2H3
InChIKeyKIUOMXGOPHDHAB-UHFFFAOYSA-N
XLogP4.33
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline (CID 103817788) is 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is CC(C)n1cc(CNc2ccc(OC(F)F)c(Cl)c2)cn1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
The InChIKey is KIUOMXGOPHDHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-9(2)20-8-10(7-19-20)6-18-11-3-4-13(12(15)5-11)21-14(16)17/h3-5,7-9,14,18H,6H2,1-2H3.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline?
3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline has a molecular weight of 315.75 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103817788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).