N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

C17H17BrFNO — CID 104775890

IUPACN-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(Nc2ccc(F)c(Br)c2)c2ccccc2O1
InChIInChI=1S/C17H17BrFNO/c1-17(2)10-15(12-5-3-4-6-16(12)21-17)20-11-7-8-14(19)13(18)9-11/h3-9,15,20H,10H2,1-2H3
InChIKeyGHHNJQRLBFGLBZ-UHFFFAOYSA-N
MW350.23 g/mol
LogP5.30
Rot. Bonds2

About N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 104775890) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID104775890
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC NameN-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(Nc2ccc(F)c(Br)c2)c2ccccc2O1
InChIInChI=1S/C17H17BrFNO/c1-17(2)10-15(12-5-3-4-6-16(12)21-17)20-11-7-8-14(19)13(18)9-11/h3-9,15,20H,10H2,1-2H3
InChIKeyGHHNJQRLBFGLBZ-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.23
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-4-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81139547
N-(4-bromo-3-chlorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 107619094
N-(2-bromo-5-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 107633218
2,2-dimethyl-N-(4-methylsulfanylphenyl)-3,4-dihydrochromen-4-amine
CID 81139369
2-chloro-4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]phenol
CID 107678554
2,2-dimethyl-N-thiophen-3-yl-3,4-dihydrochromen-4-amine
CID 81142463
N-(4-fluoro-2-methylphenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81139709
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149647
1-(4-chlorophenyl)-3-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 94052781
2-(4-chloro-2-fluorophenyl)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158321
N-(3-bromo-4-fluorophenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 104776130
4-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-3-methylphenol
CID 81140231

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 104775890) is N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is CC1(C)CC(Nc2ccc(F)c(Br)c2)c2ccccc2O1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is GHHNJQRLBFGLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-17(2)10-15(12-5-3-4-6-16(12)21-17)20-11-7-8-14(19)13(18)9-11/h3-9,15,20H,10H2,1-2H3.
What are the key properties of N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 350.23 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 104775890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).