4-(difluoromethoxy)-N-heptan-2-ylaniline

C14H21F2NO — CID 43099613

IUPAC4-(difluoromethoxy)-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H21F2NO/c1-3-4-5-6-11(2)17-12-7-9-13(10-8-12)18-14(15)16/h7-11,14,17H,3-6H2,1-2H3
InChIKeyJSJHZTKMELRSGV-UHFFFAOYSA-N
MW257.32 g/mol
LogP4.67
Rot. Bonds8

About 4-(difluoromethoxy)-N-heptan-2-ylaniline

4-(difluoromethoxy)-N-heptan-2-ylaniline (PubChem CID 43099613) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-heptan-2-ylaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-heptan-2-ylaniline
PubChem CID43099613
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name4-(difluoromethoxy)-N-heptan-2-ylaniline
SMILESCCCCCC(C)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H21F2NO/c1-3-4-5-6-11(2)17-12-7-9-13(10-8-12)18-14(15)16/h7-11,14,17H,3-6H2,1-2H3
InChIKeyJSJHZTKMELRSGV-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
CID 161243666
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
N-hexan-2-yl-4-propoxyaniline
CID 21311820
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
1-N-(3-propan-2-yloxypropyl)-4-N-[(2R)-undecan-2-yl]benzene-1,4-diamine
CID 98160577
4-[(dimethylamino)methyl]-N-heptan-2-ylaniline
CID 43747151

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-heptan-2-ylaniline?
The IUPAC name of 4-(difluoromethoxy)-N-heptan-2-ylaniline (CID 43099613) is 4-(difluoromethoxy)-N-heptan-2-ylaniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-heptan-2-ylaniline?
The canonical SMILES for 4-(difluoromethoxy)-N-heptan-2-ylaniline is CCCCCC(C)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-heptan-2-ylaniline?
The InChIKey is JSJHZTKMELRSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-3-4-5-6-11(2)17-12-7-9-13(10-8-12)18-14(15)16/h7-11,14,17H,3-6H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-N-heptan-2-ylaniline?
4-(difluoromethoxy)-N-heptan-2-ylaniline has a molecular weight of 257.32 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-heptan-2-ylaniline is sourced from PubChem (CID 43099613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).